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

C50H30F2N8O4 — CID 158986136

IUPAC2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1.N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/2C25H15FN4O2/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,7,14H2
InChIKeyJPOZLHCCBJZPOO-UHFFFAOYSA-N
MW844.84 g/mol
LogP10.35
Rot. Bonds6

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

2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile (PubChem CID 158986136) has the molecular formula C50H30F2N8O4 and a molecular weight of 844.84 g/mol. Its IUPAC name is 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
PubChem CID158986136
Molecular FormulaC50H30F2N8O4
Molecular Weight844.84 g/mol
Exact Mass844.24
IUPAC Name2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1.N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/2C25H15FN4O2/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,7,14H2
InChIKeyJPOZLHCCBJZPOO-UHFFFAOYSA-N
XLogP10.35
TPSA145.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.84
LogP ≤ 510.35
H-Bond Donors ≤ 50
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]acetonitrile?
The IUPAC name of 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile (CID 158986136) is 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1.N#CCc1ccc(-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]acetonitrile?
The InChIKey is JPOZLHCCBJZPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H15FN4O2/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,7,14H2.
What are the key properties of 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile has a molecular weight of 844.84 g/mol, XLogP of 10.35, 6 rotatable bonds, 0 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]acetonitrile is sourced from PubChem (CID 158986136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).