(6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H23F3N2O2 — CID 1123020

IUPAC(6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C27H23F3N2O2/c1-34-18-12-10-16(11-13-18)17-14-23-25(24(33)15-17)26(32-22-9-5-4-8-21(22)31-23)19-6-2-3-7-20(19)27(28,29)30/h2-13,17,26,31-32H,14-15H2,1H3/t17-,26-/m1/s1
InChIKeyIQKSWEVXAVPPOE-WGDIFIGCSA-N
MW464.49 g/mol
LogP6.69
Rot. Bonds3

About (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1123020) has the molecular formula C27H23F3N2O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1123020
Molecular FormulaC27H23F3N2O2
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name(6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C27H23F3N2O2/c1-34-18-12-10-16(11-13-18)17-14-23-25(24(33)15-17)26(32-22-9-5-4-8-21(22)31-23)19-6-2-3-7-20(19)27(28,29)30/h2-13,17,26,31-32H,14-15H2,1H3/t17-,26-/m1/s1
InChIKeyIQKSWEVXAVPPOE-WGDIFIGCSA-N
XLogP6.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064246
(6S,9S)-9-(4-methylphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40842238
(6R,9R)-9-(4-methylphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40842239
9-[4-(2-methylpropoxy)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063841
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
(6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7092464
(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983846
(6S,9R)-6-(2-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1011569
(6R,9S)-6-(2,6-difluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140268
(6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27125188
(6R,9S)-9-(4-methoxyphenyl)-6-naphthalen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088344

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1123020) is (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IQKSWEVXAVPPOE-WGDIFIGCSA-N. The full InChI is InChI=1S/C27H23F3N2O2/c1-34-18-12-10-16(11-13-18)17-14-23-25(24(33)15-17)26(32-22-9-5-4-8-21(22)31-23)19-6-2-3-7-20(19)27(28,29)30/h2-13,17,26,31-32H,14-15H2,1H3/t17-,26-/m1/s1.
What are the key properties of (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 464.49 g/mol, XLogP of 6.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1123020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).