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

C50H38F2N8O4 — CID 159615679

Data last refreshed: (MolForge compound catalog, from PubChem)

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.NCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/2C25H19FN4O2/c2*26-20-11-21-19(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/h2*1-6,9-13H,7-8,14,27H2
InChIKeyMNGFMGJGFFMLDE-UHFFFAOYSA-N
MW852.90 g/mol
LogP9.22
Rot. Bonds8

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 159615679) has the molecular formula C50H38F2N8O4 and a molecular weight of 852.90 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 CID159615679
Molecular FormulaC50H38F2N8O4
Molecular Weight852.90 g/mol
Exact Mass852.30
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.NCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/2C25H19FN4O2/c2*26-20-11-21-19(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/h2*1-6,9-13H,7-8,14,27H2
InChIKeyMNGFMGJGFFMLDE-UHFFFAOYSA-N
XLogP9.22
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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 159615679) 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.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 MNGFMGJGFFMLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19FN4O2/c2*26-20-11-21-19(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/h2*1-6,9-13H,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 852.90 g/mol, XLogP of 9.22, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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 159615679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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