4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C24H24N4O2 — CID 55792009

IUPAC4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c2ccccc21
InChIInChI=1S/C24H24N4O2/c1-26-22-6-3-2-5-20(22)21(15-23(26)29)24(30)28-12-4-11-27(13-14-28)17-19-9-7-18(16-25)8-10-19/h2-3,5-10,15H,4,11-14,17H2,1H3
InChIKeyNJPCINSSNBMYHU-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.76
Rot. Bonds3

About 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 55792009) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID55792009
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c2ccccc21
InChIInChI=1S/C24H24N4O2/c1-26-22-6-3-2-5-20(22)21(15-23(26)29)24(30)28-12-4-11-27(13-14-28)17-19-9-7-18(16-25)8-10-19/h2-3,5-10,15H,4,11-14,17H2,1H3
InChIKeyNJPCINSSNBMYHU-UHFFFAOYSA-N
XLogP2.76
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylquinolin-2-one
CID 55789518
N,N-diethyl-2-[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55829907
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55470649
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279594
2-[4-(1-methyl-2-oxoquinoline-4-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55759278
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 31946147

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 55792009) is 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is Cn1c(=O)cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c2ccccc21.
What is the InChIKey of 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is NJPCINSSNBMYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-26-22-6-3-2-5-20(22)21(15-23(26)29)24(30)28-12-4-11-27(13-14-28)17-19-9-7-18(16-25)8-10-19/h2-3,5-10,15H,4,11-14,17H2,1H3.
What are the key properties of 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 400.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55792009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).