(6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C27H23FN2O2 — CID 1332796

IUPAC(6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H23FN2O2/c1-17(31)30-24-13-6-5-12-22(24)29-23-15-20(18-8-3-2-4-9-18)16-25(32)26(23)27(30)19-10-7-11-21(28)14-19/h2-14,20,27,29H,15-16H2,1H3/t20-,27-/m1/s1
InChIKeyFCTUPJZLWWGATE-NFQMXDRXSA-N
MW426.49 g/mol
LogP5.75
Rot. Bonds2

About (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1332796) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1332796
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name(6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H23FN2O2/c1-17(31)30-24-13-6-5-12-22(24)29-23-15-20(18-8-3-2-4-9-18)16-25(32)26(23)27(30)19-10-7-11-21(28)14-19/h2-14,20,27,29H,15-16H2,1H3/t20-,27-/m1/s1
InChIKeyFCTUPJZLWWGATE-NFQMXDRXSA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[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

Related Compounds

(6S,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41066585
(6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51464397
(6R,9R)-5-acetyl-6-(3-chlorophenyl)-9-(4-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493200
(6S,9S)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1414648
(6S,9R)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1398737
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389511
(6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045180
(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045178
(6R,9S)-5-acetyl-9-phenyl-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1131888
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885
4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 3411422

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1332796) is (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1.
What is the InChIKey of (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FCTUPJZLWWGATE-NFQMXDRXSA-N. The full InChI is InChI=1S/C27H23FN2O2/c1-17(31)30-24-13-6-5-12-22(24)29-23-15-20(18-8-3-2-4-9-18)16-25(32)26(23)27(30)19-10-7-11-21(28)14-19/h2-14,20,27,29H,15-16H2,1H3/t20-,27-/m1/s1.
What are the key properties of (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 426.49 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1332796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).