(5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C30H23FN2O3 — CID 2159627

IUPAC(5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(C(=O)c3ccccc3)cc1)CC(=O)N2
InChIInChI=1S/C30H23FN2O3/c1-19-7-16-26-25(17-19)28(20-12-14-24(31)15-13-20)33(18-27(34)32-26)30(36)23-10-8-22(9-11-23)29(35)21-5-3-2-4-6-21/h2-17,28H,18H2,1H3,(H,32,34)/t28-/m0/s1
InChIKeyZREDDSMNLYLOHR-NDEPHWFRSA-N
MW478.52 g/mol
LogP5.55
Rot. Bonds4

About (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159627) has the molecular formula C30H23FN2O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159627
Molecular FormulaC30H23FN2O3
Molecular Weight478.52 g/mol
Exact Mass478.17
IUPAC Name(5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(C(=O)c3ccccc3)cc1)CC(=O)N2
InChIInChI=1S/C30H23FN2O3/c1-19-7-16-26-25(17-19)28(20-12-14-24(31)15-13-20)33(18-27(34)32-26)30(36)23-10-8-22(9-11-23)29(35)21-5-3-2-4-6-21/h2-17,28H,18H2,1H3,(H,32,34)/t28-/m0/s1
InChIKeyZREDDSMNLYLOHR-NDEPHWFRSA-N
XLogP5.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

(5R)-4-benzoyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1070338
4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080775
(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050202
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
(5R)-5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159576
(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2057674
4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080772
(5R)-7-fluoro-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160090
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160093
(5R)-7-methyl-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990461
(5R)-4-(3,5-dimethylbenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990476
4-(3,4-dimethylbenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4535026

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159627) is (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(C(=O)c3ccccc3)cc1)CC(=O)N2.
What is the InChIKey of (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is ZREDDSMNLYLOHR-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H23FN2O3/c1-19-7-16-26-25(17-19)28(20-12-14-24(31)15-13-20)33(18-27(34)32-26)30(36)23-10-8-22(9-11-23)29(35)21-5-3-2-4-6-21/h2-17,28H,18H2,1H3,(H,32,34)/t28-/m0/s1.
What are the key properties of (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 478.52 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).