2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile

C24H23F2N4O+ — CID 7434790

IUPAC2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile
SMILESCCc1ccc2[nH+]c(N3CCCN(C(=O)c4ccc(F)cc4F)CC3)c(C#N)cc2c1
InChIInChI=1S/C24H22F2N4O/c1-2-16-4-7-22-17(12-16)13-18(15-27)23(28-22)29-8-3-9-30(11-10-29)24(31)20-6-5-19(25)14-21(20)26/h4-7,12-14H,2-3,8-11H2,1H3/p+1
InChIKeyQLHMKTNGIFESEJ-UHFFFAOYSA-O
MW421.47 g/mol
LogP3.72
Rot. Bonds3

About 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile

2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile (PubChem CID 7434790) has the molecular formula C24H23F2N4O+ and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile
PubChem CID7434790
Molecular FormulaC24H23F2N4O+
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile
SMILESCCc1ccc2[nH+]c(N3CCCN(C(=O)c4ccc(F)cc4F)CC3)c(C#N)cc2c1
InChIInChI=1S/C24H22F2N4O/c1-2-16-4-7-22-17(12-16)13-18(15-27)23(28-22)29-8-3-9-30(11-10-29)24(31)20-6-5-19(25)14-21(20)26/h4-7,12-14H,2-3,8-11H2,1H3/p+1
InChIKeyQLHMKTNGIFESEJ-UHFFFAOYSA-O
XLogP3.72
TPSA61.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile with MolForge

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Related Compounds

4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
CID 7434670
4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile
CID 143013336
3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110808161
4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 7390693
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile
CID 7390661
2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 86949117
[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 167851258
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
(2,4-difluorophenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700346
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile?
The IUPAC name of 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile (CID 7434790) is 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile?
The canonical SMILES for 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile is CCc1ccc2[nH+]c(N3CCCN(C(=O)c4ccc(F)cc4F)CC3)c(C#N)cc2c1.
What is the InChIKey of 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile?
The InChIKey is QLHMKTNGIFESEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22F2N4O/c1-2-16-4-7-22-17(12-16)13-18(15-27)23(28-22)29-8-3-9-30(11-10-29)24(31)20-6-5-19(25)14-21(20)26/h4-7,12-14H,2-3,8-11H2,1H3/p+1.
What are the key properties of 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile?
2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile has a molecular weight of 421.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 7434790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).