6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile

C21H17F3N4O — CID 162652580

IUPAC6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile
SMILESCOc1c(F)c(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIInChI=1S/C21H17F3N4O/c1-29-21-18(24)16(23)10-14-19(21)26-12-13(11-25)20(14)28-8-6-27(7-9-28)17-5-3-2-4-15(17)22/h2-5,10,12H,6-9H2,1H3
InChIKeyROCSAJYXCABZPT-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.86
Rot. Bonds3

About 6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile

6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile (PubChem CID 162652580) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile
PubChem CID162652580
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile
SMILESCOc1c(F)c(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIInChI=1S/C21H17F3N4O/c1-29-21-18(24)16(23)10-14-19(21)26-12-13(11-25)20(14)28-8-6-27(7-9-28)17-5-3-2-4-15(17)22/h2-5,10,12H,6-9H2,1H3
InChIKeyROCSAJYXCABZPT-UHFFFAOYSA-N
XLogP3.86
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile?
The IUPAC name of 6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile (CID 162652580) is 6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile is COc1c(F)c(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12.
What is the InChIKey of 6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile?
The InChIKey is ROCSAJYXCABZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-29-21-18(24)16(23)10-14-19(21)26-12-13(11-25)20(14)28-8-6-27(7-9-28)17-5-3-2-4-15(17)22/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile?
6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile has a molecular weight of 398.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 162652580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).