5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile

C21H18F2N4O — CID 162653288

IUPAC5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc(F)c2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIInChI=1S/C21H18F2N4O/c1-28-18-7-6-16(23)19-20(18)25-13-14(12-24)21(19)27-10-8-26(9-11-27)17-5-3-2-4-15(17)22/h2-7,13H,8-11H2,1H3
InChIKeyRGMNAZCIPIHYKY-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.72
Rot. Bonds3

About 5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile

5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile (PubChem CID 162653288) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile
PubChem CID162653288
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc(F)c2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIInChI=1S/C21H18F2N4O/c1-28-18-7-6-16(23)19-20(18)25-13-14(12-24)21(19)27-10-8-26(9-11-27)17-5-3-2-4-15(17)22/h2-7,13H,8-11H2,1H3
InChIKeyRGMNAZCIPIHYKY-UHFFFAOYSA-N
XLogP3.72
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile?
The IUPAC name of 5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile (CID 162653288) is 5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile is COc1ccc(F)c2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12.
What is the InChIKey of 5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile?
The InChIKey is RGMNAZCIPIHYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-28-18-7-6-16(23)19-20(18)25-13-14(12-24)21(19)27-10-8-26(9-11-27)17-5-3-2-4-15(17)22/h2-7,13H,8-11H2,1H3.
What are the key properties of 5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile?
5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile has a molecular weight of 380.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 162653288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).