6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C33H37FN2O2 — CID 3848494

IUPAC6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)(C)c1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(F)cc2)C3)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H37FN2O2/c1-32(2,3)23-15-21(16-24(31(23)38)33(4,5)6)30-29-27(35-25-9-7-8-10-26(25)36-30)17-20(18-28(29)37)19-11-13-22(34)14-12-19/h7-16,20,30,35-36,38H,17-18H2,1-6H3
InChIKeyXNDBWXFDQLTAQL-UHFFFAOYSA-N
MW512.67 g/mol
LogP8.11
Rot. Bonds2

About 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3848494) has the molecular formula C33H37FN2O2 and a molecular weight of 512.67 g/mol. Its IUPAC name is 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3848494
Molecular FormulaC33H37FN2O2
Molecular Weight512.67 g/mol
Exact Mass512.28
IUPAC Name6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)(C)c1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(F)cc2)C3)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H37FN2O2/c1-32(2,3)23-15-21(16-24(31(23)38)33(4,5)6)30-29-27(35-25-9-7-8-10-26(25)36-30)17-20(18-28(29)37)19-11-13-22(34)14-12-19/h7-16,20,30,35-36,38H,17-18H2,1-6H3
InChIKeyXNDBWXFDQLTAQL-UHFFFAOYSA-N
XLogP8.11
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9S)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043019
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062339
9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2976985
(6S,9R)-9-(4-fluorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1015305
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062978
9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061357
(6S,9S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039479
9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064258
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092154
(6R,9R)-6-(3,4-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073302
[4-[9-(4-fluorophenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]-2-methoxyphenyl] acetate
CID 17063756

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3848494) is 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)(C)c1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(F)cc2)C3)cc(C(C)(C)C)c1O.
What is the InChIKey of 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XNDBWXFDQLTAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O2/c1-32(2,3)23-15-21(16-24(31(23)38)33(4,5)6)30-29-27(35-25-9-7-8-10-26(25)36-30)17-20(18-28(29)37)19-11-13-22(34)14-12-19/h7-16,20,30,35-36,38H,17-18H2,1-6H3.
What are the key properties of 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 512.67 g/mol, XLogP of 8.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3848494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).