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

C23H25ClN2O2 — CID 2050607

IUPAC(5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCC2CCCC2)[C@H](c2ccccc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C23H25ClN2O2/c24-18-11-12-20-19(14-18)23(17-8-2-1-3-9-17)26(15-21(27)25-20)22(28)13-10-16-6-4-5-7-16/h1-3,8-9,11-12,14,16,23H,4-7,10,13,15H2,(H,25,27)/t23-/m1/s1
InChIKeyBTPZXPJCZLLLLS-HSZRJFAPSA-N
MW396.92 g/mol
LogP5.18
Rot. Bonds4

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

(5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2050607) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is (5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2050607
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name(5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCC2CCCC2)[C@H](c2ccccc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C23H25ClN2O2/c24-18-11-12-20-19(14-18)23(17-8-2-1-3-9-17)26(15-21(27)25-20)22(28)13-10-16-6-4-5-7-16/h1-3,8-9,11-12,14,16,23H,4-7,10,13,15H2,(H,25,27)/t23-/m1/s1
InChIKeyBTPZXPJCZLLLLS-HSZRJFAPSA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160059
(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159898
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120
7-chloro-5-(4-fluorophenyl)-4-(2-phenoxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4059018
4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4098363
(5S)-7-chloro-5-phenyl-4-[(2S)-2-phenylbutanoyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159840
7-chloro-4-(4-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4203415
(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134023
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159947
(5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159656
(5R)-7-chloro-5-phenyl-4-(thiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990448
4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23931694

Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2050607) is (5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)CCC2CCCC2)[C@H](c2ccccc2)c2cc(Cl)ccc2N1.
What is the InChIKey of (5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is BTPZXPJCZLLLLS-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c24-18-11-12-20-19(14-18)23(17-8-2-1-3-9-17)26(15-21(27)25-20)22(28)13-10-16-6-4-5-7-16/h1-3,8-9,11-12,14,16,23H,4-7,10,13,15H2,(H,25,27)/t23-/m1/s1.
What are the key properties of (5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 396.92 g/mol, XLogP of 5.18, 4 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-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2050607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).