Ketcher 03311614332D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
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   13.8724   -7.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6328  -10.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5482  -10.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5482   -9.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6328   -8.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7878   -9.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7878  -10.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8724  -10.8706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3932  -10.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4147  -11.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5675  -12.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5675  -13.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6804  -13.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8097  -13.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9228  -14.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0482  -13.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750  -13.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3564  -13.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4832  -13.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0802  -12.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0326   -9.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0471  -10.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781   -8.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2071  -10.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3383   -9.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528  -10.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130  -10.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
 10  4  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 11 10  1  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 12 11  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 17 21  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25 23  2  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 27 26  2  0     0  0
  1 22  1  0     0  0
 27 28  1  0     0  0
M  END
> <ID>
CHEBI:101064

> <NAME>
Ro 48-8071

> <DEFINITION>
An aromatic ketone that is 2-fluoro-4'-bromobenzophenone in which the hydrogen at position 4 (meta to the fluoro group) is replaced by a 6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy group. An inhibitor of lanosterol synthase.

> <STAR>
3

> <IUPAC_NAME>
(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone

> <FORMULA>
C23H27BrFNO2

> <MASS>
448.369

> <MONOISOTOPIC_MASS>
447.12092

> <CHARGE>
0

> <SMILES>
C(=O)(C1=CC=C(C=C1F)OCCCCCCN(CC=C)C)C=2C=CC(=CC2)Br

> <INCHI>
InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

> <INCHIKEY>
CMYCCJYVZIMDFU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
161582-11-2

> <REAXYS_REGISTRY_NUMBER>
9437469

> <CHEMIDPLUS>
161582-11-2

> <PUBMED_CITATION>
24486573; 24878988; 25051231; 25761781; 26033687; 26123692

$$$$