2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile

C23H22FN4O+ — CID 7390661

IUPAC2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)[nH+]c2c1C
InChIInChI=1S/C23H21FN4O/c1-15-7-8-17-13-18(14-25)22(26-21(17)16(15)2)27-9-11-28(12-10-27)23(29)19-5-3-4-6-20(19)24/h3-8,13H,9-12H2,1-2H3/p+1
InChIKeyCPRWKBMTBIQQOE-UHFFFAOYSA-O
MW389.45 g/mol
LogP3.24
Rot. Bonds2

About 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile

2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile (PubChem CID 7390661) has the molecular formula C23H22FN4O+ and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile
PubChem CID7390661
Molecular FormulaC23H22FN4O+
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)[nH+]c2c1C
InChIInChI=1S/C23H21FN4O/c1-15-7-8-17-13-18(14-25)22(26-21(17)16(15)2)27-9-11-28(12-10-27)23(29)19-5-3-4-6-20(19)24/h3-8,13H,9-12H2,1-2H3/p+1
InChIKeyCPRWKBMTBIQQOE-UHFFFAOYSA-O
XLogP3.24
TPSA61.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile with MolForge

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Related Compounds

(3,4-dimethylphenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365044
1-[5-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1152757
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133373548
2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile
CID 7434790
(2-fluorophenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765021
[4-(2,6-difluorophenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113081228
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile
CID 7390675
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile?
The IUPAC name of 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile (CID 7390661) is 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile?
The canonical SMILES for 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile is Cc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)[nH+]c2c1C.
What is the InChIKey of 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile?
The InChIKey is CPRWKBMTBIQQOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21FN4O/c1-15-7-8-17-13-18(14-25)22(26-21(17)16(15)2)27-9-11-28(12-10-27)23(29)19-5-3-4-6-20(19)24/h3-8,13H,9-12H2,1-2H3/p+1.
What are the key properties of 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile?
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile has a molecular weight of 389.45 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 7390661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).