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

C24H21ClN2O2 — CID 135869708

IUPAC7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3N(C)C2=O)cc1
InChIInChI=1S/C24H21ClN2O2/c1-15-3-5-16(6-4-15)13-21-24(29)27(2)22-12-9-18(25)14-20(22)23(26-21)17-7-10-19(28)11-8-17/h3-12,14,21,28H,13H2,1-2H3
InChIKeyQNRAEQBQEZHFAT-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.78
Rot. Bonds3

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

7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 135869708) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID135869708
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3N(C)C2=O)cc1
InChIInChI=1S/C24H21ClN2O2/c1-15-3-5-16(6-4-15)13-21-24(29)27(2)22-12-9-18(25)14-20(22)23(26-21)17-7-10-19(28)11-8-17/h3-12,14,21,28H,13H2,1-2H3
InChIKeyQNRAEQBQEZHFAT-UHFFFAOYSA-N
XLogP4.78
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one
CID 145475789
7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 145475887
7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 66741919
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one
CID 143199536
7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 145475852
7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 136785776
7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane
CID 145475807
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 68557374
7-chloro-3-[(2-chloro-4-methylphenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
CID 90045834
3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid
CID 19098002

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 135869708) is 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is Cc1ccc(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3N(C)C2=O)cc1.
What is the InChIKey of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is QNRAEQBQEZHFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c1-15-3-5-16(6-4-15)13-21-24(29)27(2)22-12-9-18(25)14-20(22)23(26-21)17-7-10-19(28)11-8-17/h3-12,14,21,28H,13H2,1-2H3.
What are the key properties of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 404.90 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135869708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).