2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile

C26H15FN4O — CID 69157327

IUPAC2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4ccc(-c5cc6ccccc6o5)cc4c32)cc1F
InChIInChI=1S/C26H15FN4O/c27-21-13-19(7-5-16(21)9-10-28)31-15-30-23-14-29-22-8-6-18(11-20(22)26(23)31)25-12-17-3-1-2-4-24(17)32-25/h1-8,11-15H,9H2
InChIKeyXHBPVPYBQSLVPC-UHFFFAOYSA-N
MW418.43 g/mol
LogP6.19
Rot. Bonds3

About 2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile

2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile (PubChem CID 69157327) has the molecular formula C26H15FN4O and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile
PubChem CID69157327
Molecular FormulaC26H15FN4O
Molecular Weight418.43 g/mol
Exact Mass418.12
IUPAC Name2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4ccc(-c5cc6ccccc6o5)cc4c32)cc1F
InChIInChI=1S/C26H15FN4O/c27-21-13-19(7-5-16(21)9-10-28)31-15-30-23-14-29-22-8-6-18(11-20(22)26(23)31)25-12-17-3-1-2-4-24(17)32-25/h1-8,11-15H,9H2
InChIKeyXHBPVPYBQSLVPC-UHFFFAOYSA-N
XLogP6.19
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile?
The IUPAC name of 2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile (CID 69157327) is 2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4ccc(-c5cc6ccccc6o5)cc4c32)cc1F.
What is the InChIKey of 2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile?
The InChIKey is XHBPVPYBQSLVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15FN4O/c27-21-13-19(7-5-16(21)9-10-28)31-15-30-23-14-29-22-8-6-18(11-20(22)26(23)31)25-12-17-3-1-2-4-24(17)32-25/h1-8,11-15H,9H2.
What are the key properties of 2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile?
2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile has a molecular weight of 418.43 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]acetonitrile is sourced from PubChem (CID 69157327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).