2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine

C25H19FN4O2 — CID 69157036

IUPAC2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
SMILESNCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/C25H19FN4O2/c26-20-11-21-19(10-18(20)16-3-6-23-24(9-16)32-14-31-23)25-22(12-28-21)29-13-30(25)17-4-1-15(2-5-17)7-8-27/h1-6,9-13H,7-8,14,27H2
InChIKeyOSQYUZQEWVJQKU-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.61
Rot. Bonds4

About 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine

2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine (PubChem CID 69157036) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
PubChem CID69157036
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
SMILESNCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/C25H19FN4O2/c26-20-11-21-19(10-18(20)16-3-6-23-24(9-16)32-14-31-23)25-22(12-28-21)29-13-30(25)17-4-1-15(2-5-17)7-8-27/h1-6,9-13H,7-8,14,27H2
InChIKeyOSQYUZQEWVJQKU-UHFFFAOYSA-N
XLogP4.61
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine (CID 69157036) is 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine is NCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1.
What is the InChIKey of 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The InChIKey is OSQYUZQEWVJQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2/c26-20-11-21-19(10-18(20)16-3-6-23-24(9-16)32-14-31-23)25-22(12-28-21)29-13-30(25)17-4-1-15(2-5-17)7-8-27/h1-6,9-13H,7-8,14,27H2.
What are the key properties of 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine has a molecular weight of 426.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine is sourced from PubChem (CID 69157036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).