3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile

C24H19N3O2 — CID 11246008

IUPAC3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
SMILESCOc1cc2c(cc1-c1ccccc1)C(c1cccc(C#N)c1)=NCC(=O)N2C
InChIInChI=1S/C24H19N3O2/c1-27-21-13-22(29-2)19(17-8-4-3-5-9-17)12-20(21)24(26-15-23(27)28)18-10-6-7-16(11-18)14-25/h3-13H,15H2,1-2H3
InChIKeyIBFLOGNANHVCKF-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.05
Rot. Bonds3

About 3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile

3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile (PubChem CID 11246008) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
PubChem CID11246008
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
SMILESCOc1cc2c(cc1-c1ccccc1)C(c1cccc(C#N)c1)=NCC(=O)N2C
InChIInChI=1S/C24H19N3O2/c1-27-21-13-22(29-2)19(17-8-4-3-5-9-17)12-20(21)24(26-15-23(27)28)18-10-6-7-16(11-18)14-25/h3-13H,15H2,1-2H3
InChIKeyIBFLOGNANHVCKF-UHFFFAOYSA-N
XLogP4.05
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 11246900
3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 11281470
3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 57478643
5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 69154835
3-[7-(4-acetylphenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 11430620
3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 10474540
7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one
CID 10066769
3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
CID 69341975
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
N-benzyl-3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzamide
CID 10072103
5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 87843112
3-[7-(2,4-dimethoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 11441786

Frequently Asked Questions

What is the IUPAC name of 3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile?
The IUPAC name of 3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile (CID 11246008) is 3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile.
What is the SMILES notation for 3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile?
The canonical SMILES for 3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile is COc1cc2c(cc1-c1ccccc1)C(c1cccc(C#N)c1)=NCC(=O)N2C.
What is the InChIKey of 3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile?
The InChIKey is IBFLOGNANHVCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-27-21-13-22(29-2)19(17-8-4-3-5-9-17)12-20(21)24(26-15-23(27)28)18-10-6-7-16(11-18)14-25/h3-13H,15H2,1-2H3.
What are the key properties of 3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile?
3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile has a molecular weight of 381.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile is sourced from PubChem (CID 11246008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).