2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile

C27H19ClN4O — CID 139216673

IUPAC2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)CC(C2=Nc3ccccc3N=C(Cl)C2)N(c2ccccc2)C1=O
InChIInChI=1S/C27H19ClN4O/c28-26-16-24(30-22-13-7-8-14-23(22)31-26)25-15-20(18-9-3-1-4-10-18)21(17-29)27(33)32(25)19-11-5-2-6-12-19/h1-14,25H,15-16H2
InChIKeyUUGWTEBVJHKULV-UHFFFAOYSA-N
MW450.93 g/mol
LogP6.21
Rot. Bonds3

About 2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile

2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile (PubChem CID 139216673) has the molecular formula C27H19ClN4O and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile
PubChem CID139216673
Molecular FormulaC27H19ClN4O
Molecular Weight450.93 g/mol
Exact Mass450.12
IUPAC Name2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)CC(C2=Nc3ccccc3N=C(Cl)C2)N(c2ccccc2)C1=O
InChIInChI=1S/C27H19ClN4O/c28-26-16-24(30-22-13-7-8-14-23(22)31-26)25-15-20(18-9-3-1-4-10-18)21(17-29)27(33)32(25)19-11-5-2-6-12-19/h1-14,25H,15-16H2
InChIKeyUUGWTEBVJHKULV-UHFFFAOYSA-N
XLogP6.21
TPSA68.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dioxo-1,4-diphenyl-3H-pyridine-5-carbonitrile
CID 20617881
5-methylidene-2,6-dioxo-1,4-diphenylpyridine-3-carbonitrile
CID 23558243
5-chloro-2-phenyl-4H-pyrazol-3-one
CID 18922596
3H-indole-2-carbonitrile
CID 66725406
1-(4-hydroxyphenyl)-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one
CID 21446102
(5E)-1-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112148
(5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112289
4-methyl-1-phenyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyridin-6-one
CID 10356482
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile
CID 19131467
CID 163771003
CID 163771003
2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3889599
(5E)-5-[(2-chlorophenyl)methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile
CID 134106536

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile (CID 139216673) is 2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile is N#CC1=C(c2ccccc2)CC(C2=Nc3ccccc3N=C(Cl)C2)N(c2ccccc2)C1=O.
What is the InChIKey of 2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile?
The InChIKey is UUGWTEBVJHKULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O/c28-26-16-24(30-22-13-7-8-14-23(22)31-26)25-15-20(18-9-3-1-4-10-18)21(17-29)27(33)32(25)19-11-5-2-6-12-19/h1-14,25H,15-16H2.
What are the key properties of 2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile?
2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile has a molecular weight of 450.93 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3H-1,5-benzodiazepin-2-yl)-6-oxo-1,4-diphenyl-2,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 139216673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).