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

C23H18F2N2O3 — CID 2160121

IUPAC(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C23H18F2N2O3/c1-30-18-4-2-3-15(11-18)23(29)27-13-21(28)26-20-10-9-17(25)12-19(20)22(27)14-5-7-16(24)8-6-14/h2-12,22H,13H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyGDPJIHMFMNELBU-QFIPXVFZSA-N
MW408.40 g/mol
LogP4.16
Rot. Bonds3

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

(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2160121) 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-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2160121
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C23H18F2N2O3/c1-30-18-4-2-3-15(11-18)23(29)27-13-21(28)26-20-10-9-17(25)12-19(20)22(27)14-5-7-16(24)8-6-14/h2-12,22H,13H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyGDPJIHMFMNELBU-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

(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-methylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160093
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
(5R)-7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050759
7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5073728
4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080775
(5R)-7-fluoro-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160090
(5R)-5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159576
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160117
(5R)-7-bromo-4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159748
(5S)-4-(3-bromobenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050734
(5R)-4-(2,4-dimethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160184

Frequently Asked Questions

What is the IUPAC name of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2160121) is (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1cccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)c1.
What is the InChIKey of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is GDPJIHMFMNELBU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-30-18-4-2-3-15(11-18)23(29)27-13-21(28)26-20-10-9-17(25)12-19(20)22(27)14-5-7-16(24)8-6-14/h2-12,22H,13H2,1H3,(H,26,28)/t22-/m0/s1.
What are the key properties of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-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-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2160121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).