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

C25H22Cl2N2O2 — CID 91264727

IUPAC5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CN2C(=O)C(Cc3ccccc3C)N=C(Cl)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C25H22Cl2N2O2/c1-16-5-3-4-6-18(16)13-22-25(30)29(15-17-7-10-20(31-2)11-8-17)23-12-9-19(26)14-21(23)24(27)28-22/h3-12,14,22H,13,15H2,1-2H3
InChIKeyMNHTXMZXYRDMGL-UHFFFAOYSA-N
MW453.37 g/mol
LogP5.80
Rot. Bonds5

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

5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 91264727) has the molecular formula C25H22Cl2N2O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID91264727
Molecular FormulaC25H22Cl2N2O2
Molecular Weight453.37 g/mol
Exact Mass452.11
IUPAC Name5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CN2C(=O)C(Cc3ccccc3C)N=C(Cl)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C25H22Cl2N2O2/c1-16-5-3-4-6-18(16)13-22-25(30)29(15-17-7-10-20(31-2)11-8-17)23-12-9-19(26)14-21(23)24(27)28-22/h3-12,14,22H,13,15H2,1-2H3
InChIKeyMNHTXMZXYRDMGL-UHFFFAOYSA-N
XLogP5.80
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
CID 123525969
5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
CID 143595771
7-chloro-3-[2-(2-chlorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;5,7-dichloro-3-[2-(2-chlorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;phosphoryl trichloride
CID 158567271
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 66741483
7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane
CID 157257135
6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid
CID 67283270
1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 157292593
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]-1-[(4-methoxyphenyl)methyl]-5-(5-methyl-1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;8-chloro-3-[(2-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazol-4-yl)-3,5-dihydro-2-benzazepin-4-one;5,7-dichloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;palladium;trichloroalumane;tetrakis(triphenylphosphane)
CID 158264150
3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 58176439
potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate
CID 161383503
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78370991

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 91264727) is 5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is COc1ccc(CN2C(=O)C(Cc3ccccc3C)N=C(Cl)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is MNHTXMZXYRDMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O2/c1-16-5-3-4-6-18(16)13-22-25(30)29(15-17-7-10-20(31-2)11-8-17)23-12-9-19(26)14-21(23)24(27)28-22/h3-12,14,22H,13,15H2,1-2H3.
What are the key properties of 5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 453.37 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 91264727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).