3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile

C25H18FN5O3 — CID 56847585

IUPAC3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1ccc(-c2cc3c(cc2OC)ncc2c3n(-c3ccc(C#N)cc3F)c(=O)n2C)cn1
InChIInChI=1S/C25H18FN5O3/c1-30-21-13-28-19-10-22(33-2)16(15-5-7-23(34-3)29-12-15)9-17(19)24(21)31(25(30)32)20-6-4-14(11-27)8-18(20)26/h4-10,12-13H,1-3H3
InChIKeyDUQDKBGLDAFKFP-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.97
Rot. Bonds4

About 3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile

3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56847585) has the molecular formula C25H18FN5O3 and a molecular weight of 455.45 g/mol. Its IUPAC name is 3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
PubChem CID56847585
Molecular FormulaC25H18FN5O3
Molecular Weight455.45 g/mol
Exact Mass455.14
IUPAC Name3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1ccc(-c2cc3c(cc2OC)ncc2c3n(-c3ccc(C#N)cc3F)c(=O)n2C)cn1
InChIInChI=1S/C25H18FN5O3/c1-30-21-13-28-19-10-22(33-2)16(15-5-7-23(34-3)29-12-15)9-17(19)24(21)31(25(30)32)20-6-4-14(11-27)8-18(20)26/h4-10,12-13H,1-3H3
InChIKeyDUQDKBGLDAFKFP-UHFFFAOYSA-N
XLogP3.97
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56847585) is 3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1ccc(-c2cc3c(cc2OC)ncc2c3n(-c3ccc(C#N)cc3F)c(=O)n2C)cn1.
What is the InChIKey of 3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
The InChIKey is DUQDKBGLDAFKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3/c1-30-21-13-28-19-10-22(33-2)16(15-5-7-23(34-3)29-12-15)9-17(19)24(21)31(25(30)32)20-6-4-14(11-27)8-18(20)26/h4-10,12-13H,1-3H3.
What are the key properties of 3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 455.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[7-methoxy-8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56847585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).