3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile

C28H25FN4O — CID 24733509

IUPAC3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile
SMILESN#Cc1cccc(-c2cccc3ccc(N4CCN(CCOc5ccc(F)cc5)CC4)nc23)c1
InChIInChI=1S/C28H25FN4O/c29-24-8-10-25(11-9-24)34-18-17-32-13-15-33(16-14-32)27-12-7-22-4-2-6-26(28(22)31-27)23-5-1-3-21(19-23)20-30/h1-12,19H,13-18H2
InChIKeyIWGHUTZJFOAIPO-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.11
Rot. Bonds6

About 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile

3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile (PubChem CID 24733509) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile
PubChem CID24733509
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile
SMILESN#Cc1cccc(-c2cccc3ccc(N4CCN(CCOc5ccc(F)cc5)CC4)nc23)c1
InChIInChI=1S/C28H25FN4O/c29-24-8-10-25(11-9-24)34-18-17-32-13-15-33(16-14-32)27-12-7-22-4-2-6-26(28(22)31-27)23-5-1-3-21(19-23)20-30/h1-12,19H,13-18H2
InChIKeyIWGHUTZJFOAIPO-UHFFFAOYSA-N
XLogP5.11
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile?
The IUPAC name of 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile (CID 24733509) is 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile?
The canonical SMILES for 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile is N#Cc1cccc(-c2cccc3ccc(N4CCN(CCOc5ccc(F)cc5)CC4)nc23)c1.
What is the InChIKey of 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile?
The InChIKey is IWGHUTZJFOAIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O/c29-24-8-10-25(11-9-24)34-18-17-32-13-15-33(16-14-32)27-12-7-22-4-2-6-26(28(22)31-27)23-5-1-3-21(19-23)20-30/h1-12,19H,13-18H2.
What are the key properties of 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile?
3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile has a molecular weight of 452.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 24733509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).