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

C29H27F3N2O2 — CID 17064246

IUPAC9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)Oc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N2O2/c1-17(2)36-20-13-11-18(12-14-20)19-15-25-27(26(35)16-19)28(34-24-10-6-5-9-23(24)33-25)21-7-3-4-8-22(21)29(30,31)32/h3-14,17,19,28,33-34H,15-16H2,1-2H3
InChIKeyICRRPKPCHZYIDB-UHFFFAOYSA-N
MW492.54 g/mol
LogP7.47
Rot. Bonds4

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

9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064246) has the molecular formula C29H27F3N2O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17064246
Molecular FormulaC29H27F3N2O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC Name9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)Oc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N2O2/c1-17(2)36-20-13-11-18(12-14-20)19-15-25-27(26(35)16-19)28(34-24-10-6-5-9-23(24)33-25)21-7-3-4-8-22(21)29(30,31)32/h3-14,17,19,28,33-34H,15-16H2,1-2H3
InChIKeyICRRPKPCHZYIDB-UHFFFAOYSA-N
XLogP7.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-(4-propan-2-yloxyphenyl)-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

(6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1123020
9-[4-(2-methylpropoxy)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063841
(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-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064347
9-(4-tert-butylphenyl)-6-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065069
6-(5-bromo-2-fluorophenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063614
9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064773
6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061536
6-(3-bromo-4-fluorophenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061441
9-[4-(dimethylamino)phenyl]-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063940
6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062305

Frequently Asked Questions

What is the IUPAC name of 9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064246) is 9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)Oc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ICRRPKPCHZYIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O2/c1-17(2)36-20-13-11-18(12-14-20)19-15-25-27(26(35)16-19)28(34-24-10-6-5-9-23(24)33-25)21-7-3-4-8-22(21)29(30,31)32/h3-14,17,19,28,33-34H,15-16H2,1-2H3.
What are the key properties of 9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 492.54 g/mol, XLogP of 7.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).