2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C24H23ClN4O2 — CID 146087872

IUPAC2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCCn1cc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C24H23ClN4O2/c1-2-27-16-20(23(30)19-14-18(25)8-9-22(19)27)24(31)29-11-5-10-28(12-13-29)21-7-4-3-6-17(21)15-26/h3-4,6-9,14,16H,2,5,10-13H2,1H3
InChIKeyOLVHERFZOUIJIV-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.90
Rot. Bonds3

About 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile

2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 146087872) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID146087872
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCCn1cc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C24H23ClN4O2/c1-2-27-16-20(23(30)19-14-18(25)8-9-22(19)27)24(31)29-11-5-10-28(12-13-29)21-7-4-3-6-17(21)15-26/h3-4,6-9,14,16H,2,5,10-13H2,1H3
InChIKeyOLVHERFZOUIJIV-UHFFFAOYSA-N
XLogP3.90
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-ethyl-6-methylquinolin-4-one
CID 30132092
6-chloro-3-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-ethylquinolin-4-one
CID 39851482
6-chloro-1-ethyl-3-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)quinolin-4-one
CID 154780525
2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 86949117
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one
CID 159411061
6-chloro-N-cyclobutyl-1-ethyl-N-methyl-4-oxoquinoline-3-carboxamide
CID 75517462
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453
6-chloro-N-cycloheptyl-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30132192
6-chloro-1-ethyl-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 12944899
N-(2-bromophenyl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30132224

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 146087872) is 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile is CCn1cc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is OLVHERFZOUIJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-2-27-16-20(23(30)19-14-18(25)8-9-22(19)27)24(31)29-11-5-10-28(12-13-29)21-7-4-3-6-17(21)15-26/h3-4,6-9,14,16H,2,5,10-13H2,1H3.
What are the key properties of 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 434.93 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 146087872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).