2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C22H23FN4O — CID 24777699

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2cc(C#N)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1
InChIInChI=1S/C22H23FN4O/c1-22(2)12-19-18(20(28)13-22)11-15(14-24)21(25-19)27-9-7-26(8-10-27)17-5-3-16(23)4-6-17/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyIRKURNIGDOVHHE-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.57
Rot. Bonds2

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 24777699) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID24777699
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2cc(C#N)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1
InChIInChI=1S/C22H23FN4O/c1-22(2)12-19-18(20(28)13-22)11-15(14-24)21(25-19)27-9-7-26(8-10-27)17-5-3-16(23)4-6-17/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyIRKURNIGDOVHHE-UHFFFAOYSA-N
XLogP3.57
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 24777699) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is CC1(C)CC(=O)c2cc(C#N)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is IRKURNIGDOVHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-22(2)12-19-18(20(28)13-22)11-15(14-24)21(25-19)27-9-7-26(8-10-27)17-5-3-16(23)4-6-17/h3-6,11H,7-10,12-13H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 378.45 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 24777699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).