(6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C32H25FN2O3 — CID 41068952

IUPAC(6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(F)c(Oc3ccccc3)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C32H25FN2O3/c33-24-16-14-21(19-29(24)38-23-10-5-2-6-11-23)31-30-26(12-7-13-28(30)36)34-27-18-22(15-17-25(27)35-31)32(37)20-8-3-1-4-9-20/h1-6,8-11,14-19,31,34-35H,7,12-13H2/t31-/m0/s1
InChIKeyFABFMDSWQYJSTL-HKBQPEDESA-N
MW504.56 g/mol
LogP7.43
Rot. Bonds5

About (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41068952) has the molecular formula C32H25FN2O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41068952
Molecular FormulaC32H25FN2O3
Molecular Weight504.56 g/mol
Exact Mass504.18
IUPAC Name(6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(F)c(Oc3ccccc3)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C32H25FN2O3/c33-24-16-14-21(19-29(24)38-23-10-5-2-6-11-23)31-30-26(12-7-13-28(30)36)34-27-18-22(15-17-25(27)35-31)32(37)20-8-3-1-4-9-20/h1-6,8-11,14-19,31,34-35H,7,12-13H2/t31-/m0/s1
InChIKeyFABFMDSWQYJSTL-HKBQPEDESA-N
XLogP7.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-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 (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41068952) is (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1[C@H](c1ccc(F)c(Oc3ccccc3)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2.
What is the InChIKey of (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FABFMDSWQYJSTL-HKBQPEDESA-N. The full InChI is InChI=1S/C32H25FN2O3/c33-24-16-14-21(19-29(24)38-23-10-5-2-6-11-23)31-30-26(12-7-13-28(30)36)34-27-18-22(15-17-25(27)35-31)32(37)20-8-3-1-4-9-20/h1-6,8-11,14-19,31,34-35H,7,12-13H2/t31-/m0/s1.
What are the key properties of (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 504.56 g/mol, XLogP of 7.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41068952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).