7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C17H15ClN2O2 — CID 3085818

IUPAC7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H15ClN2O2/c1-20-15-8-5-12(18)9-14(15)17(19-10-16(20)21)11-3-6-13(22-2)7-4-11/h3-9H,10H2,1-2H3
InChIKeyKWAMGWDRGYTEOJ-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.16
Rot. Bonds2

About 7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 3085818) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID3085818
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H15ClN2O2/c1-20-15-8-5-12(18)9-14(15)17(19-10-16(20)21)11-3-6-13(22-2)7-4-11/h3-9H,10H2,1-2H3
InChIKeyKWAMGWDRGYTEOJ-UHFFFAOYSA-N
XLogP3.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4'-Hydroxydesmethyldiazepam
CID 87025
N-(4-chlorophenyl)-N'-(4-methoxybenzyl)ethanediamide
CID 2281328
N1-(4-chlorophenyl)-N2-(4-methoxyphenethyl)oxalamide
CID 2876208
(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15128704
(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 15128705
(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 15612133
3H-1,4-Benzodiazepin-2(1H)-one, 7-chloro-5-ethoxy-1-phenyl-
CID 30157
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-methoxy-1-methyl-
CID 209797
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1-(2-phenoxyethyl)-5-phenyl-
CID 213946
N-(5-chloro-2-methoxyphenyl)-2-(7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)acetamide
CID 15990749
2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
CID 70689410
N'-(4-chlorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylethane-1,2-diamine
CID 155512540

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 3085818) is 7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is COc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is KWAMGWDRGYTEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-20-15-8-5-12(18)9-14(15)17(19-10-16(20)21)11-3-6-13(22-2)7-4-11/h3-9H,10H2,1-2H3.
What are the key properties of 7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 314.77 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3085818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).