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

C27H23F3N2O2 — CID 2879649

IUPAC9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F3N2O2/c1-34-20-12-8-16(9-13-20)18-14-23-25(24(33)15-18)26(32-22-5-3-2-4-21(22)31-23)17-6-10-19(11-7-17)27(28,29)30/h2-13,18,26,31-32H,14-15H2,1H3
InChIKeyPHUWDPQDGBLXBV-UHFFFAOYSA-N
MW464.49 g/mol
LogP6.69
Rot. Bonds3

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

9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2879649) has the molecular formula C27H23F3N2O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2879649
Molecular FormulaC27H23F3N2O2
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F3N2O2/c1-34-20-12-8-16(9-13-20)18-14-23-25(24(33)15-18)26(32-22-5-3-2-4-21(22)31-23)17-6-10-19(11-7-17)27(28,29)30/h2-13,18,26,31-32H,14-15H2,1H3
InChIKeyPHUWDPQDGBLXBV-UHFFFAOYSA-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 9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2879649) is 9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PHUWDPQDGBLXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O2/c1-34-20-12-8-16(9-13-20)18-14-23-25(24(33)15-18)26(32-22-5-3-2-4-21(22)31-23)17-6-10-19(11-7-17)27(28,29)30/h2-13,18,26,31-32H,14-15H2,1H3.
What are the key properties of 9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-methoxyphenyl)-6-[4-(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 9-(4-methoxyphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2879649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).