(5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H20ClFN2O2 — CID 2159834

IUPAC(5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1cc(C)cc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C24H20ClFN2O2/c1-14-9-15(2)11-17(10-14)24(30)28-13-22(29)27-21-8-5-18(25)12-20(21)23(28)16-3-6-19(26)7-4-16/h3-12,23H,13H2,1-2H3,(H,27,29)/t23-/m1/s1
InChIKeyQSRSCYIDTBGQAF-HSZRJFAPSA-N
MW422.89 g/mol
LogP5.28
Rot. Bonds2

About (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159834) has the molecular formula C24H20ClFN2O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159834
Molecular FormulaC24H20ClFN2O2
Molecular Weight422.89 g/mol
Exact Mass422.12
IUPAC Name(5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1cc(C)cc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C24H20ClFN2O2/c1-14-9-15(2)11-17(10-14)24(30)28-13-22(29)27-21-8-5-18(25)12-20(21)23(28)16-3-6-19(26)7-4-16/h3-12,23H,13H2,1-2H3,(H,27,29)/t23-/m1/s1
InChIKeyQSRSCYIDTBGQAF-HSZRJFAPSA-N
XLogP5.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

(5R)-7-chloro-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159910
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3460460
(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050320
(5S)-7-chloro-5-(4-fluorophenyl)-4-(4-phenylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159977
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159949
7-chloro-4-(4-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4203415
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160093
(5R)-4-(3,5-dimethylbenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990476
(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160138
4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4098363
4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080775
(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2057674

Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159834) is (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1cc(C)cc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@H]2c2ccc(F)cc2)c1.
What is the InChIKey of (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is QSRSCYIDTBGQAF-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20ClFN2O2/c1-14-9-15(2)11-17(10-14)24(30)28-13-22(29)27-21-8-5-18(25)12-20(21)23(28)16-3-6-19(26)7-4-16/h3-12,23H,13H2,1-2H3,(H,27,29)/t23-/m1/s1.
What are the key properties of (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 422.89 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).