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

C25H21N3O3 — CID 11246900

IUPAC3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCOc1ccc(-c2cc3c(cc2OC)N(C)C(=O)CN=C3c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H21N3O3/c1-28-22-13-23(31-3)20(17-7-9-19(30-2)10-8-17)12-21(22)25(27-15-24(28)29)18-6-4-5-16(11-18)14-26/h4-13H,15H2,1-3H3
InChIKeyZLORCVGTSPTLSG-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.06
Rot. Bonds4

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

3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile (PubChem CID 11246900) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
PubChem CID11246900
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCOc1ccc(-c2cc3c(cc2OC)N(C)C(=O)CN=C3c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H21N3O3/c1-28-22-13-23(31-3)20(17-7-9-19(30-2)10-8-17)12-21(22)25(27-15-24(28)29)18-6-4-5-16(11-18)14-26/h4-13H,15H2,1-3H3
InChIKeyZLORCVGTSPTLSG-UHFFFAOYSA-N
XLogP4.06
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
CID 11246008
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
3-[7-(4-acetylphenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 11430620
5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 69154835
3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 10474540
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one
CID 10066769
3-[7-(2,4-dimethoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 11441786
7,8-dimethoxy-5-(6-methoxynaphthalen-2-yl)-1-methyl-3H-1,4-benzodiazepin-2-one;5-(1H-indol-2-yl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 157466225
3-(8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzamide
CID 10448865
3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
CID 69341975

Frequently Asked Questions

What is the IUPAC name of 3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The IUPAC name of 3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile (CID 11246900) is 3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile.
What is the SMILES notation for 3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The canonical SMILES for 3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile is COc1ccc(-c2cc3c(cc2OC)N(C)C(=O)CN=C3c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The InChIKey is ZLORCVGTSPTLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-28-22-13-23(31-3)20(17-7-9-19(30-2)10-8-17)12-21(22)25(27-15-24(28)29)18-6-4-5-16(11-18)14-26/h4-13H,15H2,1-3H3.
What are the key properties of 3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile has a molecular weight of 411.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile is sourced from PubChem (CID 11246900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).