4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile

C25H25FN4O2 — CID 162649074

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(OCC3CCOC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H25FN4O2/c26-21-5-1-2-6-22(21)29-9-11-30(12-10-29)25-19(14-27)15-28-24-20(25)4-3-7-23(24)32-17-18-8-13-31-16-18/h1-7,15,18H,8-13,16-17H2
InChIKeyXTBDBZIBVDAAEJ-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.99
Rot. Bonds5

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile

4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile (PubChem CID 162649074) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile
PubChem CID162649074
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(OCC3CCOC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H25FN4O2/c26-21-5-1-2-6-22(21)29-9-11-30(12-10-29)25-19(14-27)15-28-24-20(25)4-3-7-23(24)32-17-18-8-13-31-16-18/h1-7,15,18H,8-13,16-17H2
InChIKeyXTBDBZIBVDAAEJ-UHFFFAOYSA-N
XLogP3.99
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile (CID 162649074) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile is N#Cc1cnc2c(OCC3CCOC3)cccc2c1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile?
The InChIKey is XTBDBZIBVDAAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c26-21-5-1-2-6-22(21)29-9-11-30(12-10-29)25-19(14-27)15-28-24-20(25)4-3-7-23(24)32-17-18-8-13-31-16-18/h1-7,15,18H,8-13,16-17H2.
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile?
4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile has a molecular weight of 432.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-(oxolan-3-ylmethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 162649074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).