7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one

C24H21ClN2O — CID 145475788

IUPAC7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc(C2=NC(Cc3ccccc3C)C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H21ClN2O/c1-15-7-9-17(10-8-15)23-20-14-19(25)11-12-21(20)27-24(28)22(26-23)13-18-6-4-3-5-16(18)2/h3-12,14,22H,13H2,1-2H3,(H,27,28)
InChIKeyYJURJERNUMVXRS-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.36
Rot. Bonds3

About 7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145475788) has the molecular formula C24H21ClN2O and a molecular weight of 388.90 g/mol. Its IUPAC name is 7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID145475788
Molecular FormulaC24H21ClN2O
Molecular Weight388.90 g/mol
Exact Mass388.13
IUPAC Name7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc(C2=NC(Cc3ccccc3C)C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H21ClN2O/c1-15-7-9-17(10-8-15)23-20-14-19(25)11-12-21(20)27-24(28)22(26-23)13-18-6-4-3-5-16(18)2/h3-12,14,22H,13H2,1-2H3,(H,27,28)
InChIKeyYJURJERNUMVXRS-UHFFFAOYSA-N
XLogP5.36
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 46945627
5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 46945629
7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475879
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135871372
7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 145475887
7-chloro-3-[(2-chlorophenyl)methyl]-5-[6-(dimethylamino)-3-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 46946839
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
(3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 50992446
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 139414077
3-benzyl-7-chloro-5-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475835
7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145480512

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145475788) is 7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1ccc(C2=NC(Cc3ccccc3C)C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is YJURJERNUMVXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O/c1-15-7-9-17(10-8-15)23-20-14-19(25)11-12-21(20)27-24(28)22(26-23)13-18-6-4-3-5-16(18)2/h3-12,14,22H,13H2,1-2H3,(H,27,28).
What are the key properties of 7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 388.90 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145475788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).