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

C23H18F2N2O3 — CID 2160117

IUPAC(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H18F2N2O3/c1-30-20-5-3-2-4-17(20)23(29)27-13-21(28)26-19-11-10-16(25)12-18(19)22(27)14-6-8-15(24)9-7-14/h2-12,22H,13H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyGVRDXYBQLWIRDF-QFIPXVFZSA-N
MW408.40 g/mol
LogP4.16
Rot. Bonds3

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

(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2160117) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2160117
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H18F2N2O3/c1-30-20-5-3-2-4-17(20)23(29)27-13-21(28)26-19-11-10-16(25)12-18(19)22(27)14-6-8-15(24)9-7-14/h2-12,22H,13H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyGVRDXYBQLWIRDF-QFIPXVFZSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-4-(2-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4229379
(5R)-4-(2,4-dimethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160184
7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3358730
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160113
(5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159493
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160154
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160121
(5S)-7-bromo-4-(2-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050270
(5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160151
(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220
(5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159973

Frequently Asked Questions

What is the IUPAC name of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2160117) is (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is GVRDXYBQLWIRDF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-30-20-5-3-2-4-17(20)23(29)27-13-21(28)26-19-11-10-16(25)12-18(19)22(27)14-6-8-15(24)9-7-14/h2-12,22H,13H2,1H3,(H,26,28)/t22-/m0/s1.
What are the key properties of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 408.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2160117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).