6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile

C23H21FN4O2 — CID 1454377

IUPAC6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCOc1ccc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C#N)cc2c1
InChIInChI=1S/C23H21FN4O2/c1-2-30-20-7-8-21-17(14-20)13-18(15-25)22(26-21)27-9-11-28(12-10-27)23(29)16-3-5-19(24)6-4-16/h3-8,13-14H,2,9-12H2,1H3
InChIKeyVCGNPHUVESZDBL-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.61
Rot. Bonds4

About 6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile

6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 1454377) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID1454377
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCOc1ccc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C#N)cc2c1
InChIInChI=1S/C23H21FN4O2/c1-2-30-20-7-8-21-17(14-20)13-18(15-25)22(26-21)27-9-11-28(12-10-27)23(29)16-3-5-19(24)6-4-16/h3-8,13-14H,2,9-12H2,1H3
InChIKeyVCGNPHUVESZDBL-UHFFFAOYSA-N
XLogP3.61
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-fluorobenzoyl)piperazin-1-yl]-7-methylquinoline-3-carbonitrile
CID 43812755
6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812446
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile
CID 1454324
6-ethoxy-2-[(3R)-3-hydroxypiperidin-1-yl]quinoline-3-carbonitrile
CID 1454374
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile
CID 46904958
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 42587215
4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide
CID 110632508
(4-ethoxyphenyl)-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 42110666
2-[4-(2-cyclopentylpropanoyl)piperazin-1-yl]-6-methoxyquinoline-3-carbonitrile
CID 110354893
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 1454377) is 6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile is CCOc1ccc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C#N)cc2c1.
What is the InChIKey of 6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is VCGNPHUVESZDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-2-30-20-7-8-21-17(14-20)13-18(15-25)22(26-21)27-9-11-28(12-10-27)23(29)16-3-5-19(24)6-4-16/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of 6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 404.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 1454377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).