(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C26H19ClN2O2 — CID 2134023

IUPAC(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc3ccccc3c2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C26H19ClN2O2/c27-21-12-13-23-22(15-21)25(18-7-2-1-3-8-18)29(16-24(30)28-23)26(31)20-11-10-17-6-4-5-9-19(17)14-20/h1-15,25H,16H2,(H,28,30)/t25-/m0/s1
InChIKeyCNNXPSBQLUHWEU-VWLOTQADSA-N
MW426.90 g/mol
LogP5.68
Rot. Bonds2

About (5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2134023) has the molecular formula C26H19ClN2O2 and a molecular weight of 426.90 g/mol. Its IUPAC name is (5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2134023
Molecular FormulaC26H19ClN2O2
Molecular Weight426.90 g/mol
Exact Mass426.11
IUPAC Name(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc3ccccc3c2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C26H19ClN2O2/c27-21-12-13-23-22(15-21)25(18-7-2-1-3-8-18)29(16-24(30)28-23)26(31)20-11-10-17-6-4-5-9-19(17)14-20/h1-15,25H,16H2,(H,28,30)/t25-/m0/s1
InChIKeyCNNXPSBQLUHWEU-VWLOTQADSA-N
XLogP5.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-4-(4-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4203415
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159947
(5S)-7-chloro-5-(4-fluorophenyl)-4-(4-phenylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159977
4-[(5R)-7-chloro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 6990444
(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1373188
(5R)-7-chloro-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159910
(5R)-7-chloro-5-phenyl-4-(thiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990448
8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 20994675
4-(3,5-dichlorobenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3644051
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
(5S)-7-chloro-5-phenyl-4-[(2S)-2-phenylbutanoyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159840
4-(2,5-dichlorobenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4247461

Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2134023) is (5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2ccc3ccccc3c2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1.
What is the InChIKey of (5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is CNNXPSBQLUHWEU-VWLOTQADSA-N. The full InChI is InChI=1S/C26H19ClN2O2/c27-21-12-13-23-22(15-21)25(18-7-2-1-3-8-18)29(16-24(30)28-23)26(31)20-11-10-17-6-4-5-9-19(17)14-20/h1-15,25H,16H2,(H,28,30)/t25-/m0/s1.
What are the key properties of (5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 426.90 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2134023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).