4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C25H24N4O2 — CID 55839777

IUPAC4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cccc(-c2ccc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C25H24N4O2/c1-18-4-2-5-20(16-18)23-11-10-22(24(30)27-23)25(31)29-13-3-12-28(14-15-29)21-8-6-19(17-26)7-9-21/h2,4-11,16H,3,12-15H2,1H3,(H,27,30)
InChIKeyIGYFQFGGIDIWEJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.57
Rot. Bonds3

About 4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55839777) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55839777
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cccc(-c2ccc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C25H24N4O2/c1-18-4-2-5-20(16-18)23-11-10-22(24(30)27-23)25(31)29-13-3-12-28(14-15-29)21-8-6-19(17-26)7-9-21/h2,4-11,16H,3,12-15H2,1H3,(H,27,30)
InChIKeyIGYFQFGGIDIWEJ-UHFFFAOYSA-N
XLogP3.57
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]piperazin-1-yl]benzonitrile
CID 55849864
3-[4-(2,4-dichlorobenzoyl)piperazine-1-carbonyl]-6-(3-methylphenyl)-1H-pyridin-2-one
CID 55842753
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-(3-methylphenyl)-1H-pyridin-2-one
CID 55753141
3-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-6-(3-methylphenyl)-1H-pyridin-2-one
CID 55760671
6-(3-methylphenyl)-2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyridine-3-carboxamide
CID 55850238
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 87015397
4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720896
N-[[1-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55842424
3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71894379
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55839777) is 4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is Cc1cccc(-c2ccc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c(=O)[nH]2)c1.
What is the InChIKey of 4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is IGYFQFGGIDIWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-18-4-2-5-20(16-18)23-11-10-22(24(30)27-23)25(31)29-13-3-12-28(14-15-29)21-8-6-19(17-26)7-9-21/h2,4-11,16H,3,12-15H2,1H3,(H,27,30).
What are the key properties of 4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 412.49 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55839777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).