1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one

C22H16Cl2N2O2 — CID 136627753

IUPAC1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(Cc2ccccc2Cl)N=C(c2ccc(O)cc2)c2ccccc2N1Cl
InChIInChI=1S/C22H16Cl2N2O2/c23-18-7-3-1-5-15(18)13-19-22(28)26(24)20-8-4-2-6-17(20)21(25-19)14-9-11-16(27)12-10-14/h1-12,19,27H,13H2
InChIKeySWLVDCJTPIKDFP-UHFFFAOYSA-N
MW411.29 g/mol
LogP4.99
Rot. Bonds3

About 1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one

1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 136627753) has the molecular formula C22H16Cl2N2O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID136627753
Molecular FormulaC22H16Cl2N2O2
Molecular Weight411.29 g/mol
Exact Mass410.06
IUPAC Name1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(Cc2ccccc2Cl)N=C(c2ccc(O)cc2)c2ccccc2N1Cl
InChIInChI=1S/C22H16Cl2N2O2/c23-18-7-3-1-5-15(18)13-19-22(28)26(24)20-8-4-2-6-17(20)21(25-19)14-9-11-16(27)12-10-14/h1-12,19,27H,13H2
InChIKeySWLVDCJTPIKDFP-UHFFFAOYSA-N
XLogP4.99
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one
CID 143199536
7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 136785776
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135869708
7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 145475887
3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide
CID 46947800
4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 101218647
7-chloro-3-[(2-chlorophenyl)methyl]-9-fluoro-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-9-hydroxy-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
CID 160604439
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135871372
7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 68557374
4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide
CID 46945240
(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 10548072
7-chloro-3-[(2-chlorophenyl)methyl]-5-[6-(dimethylamino)-3-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 46946839

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one (CID 136627753) is 1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one is O=C1C(Cc2ccccc2Cl)N=C(c2ccc(O)cc2)c2ccccc2N1Cl.
What is the InChIKey of 1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is SWLVDCJTPIKDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2/c23-18-7-3-1-5-15(18)13-19-22(28)26(24)20-8-4-2-6-17(20)21(25-19)14-9-11-16(27)12-10-14/h1-12,19,27H,13H2.
What are the key properties of 1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one?
1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 411.29 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 136627753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).