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

C28H24FN5O6S2 — CID 56847410

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

3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56847410) has the molecular formula C28H24FN5O6S2 and a molecular weight of 609.66 g/mol. Its IUPAC name is 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
• PubChem CID: 56847410
• Molecular Formula: C28H24FN5O6S2
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.12
• IUPAC Name: 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
• SMILES: COc1cc2ncc3c(c2cc1OCc1sccc1S(=O)(=O)N1CCOCC1)n(-c1ccc(C#N)cc1F)c(=O)n3C
• InChI: InChI=1S/C28H24FN5O6S2/c1-32-22-15-31-20-13-23(38-2)24(40-16-25-26(5-10-41-25)42(36,37)33-6-8-39-9-7-33)12-18(20)27(22)34(28(32)35)21-4-3-17(14-30)11-19(21)29/h3-5,10-13,15H,6-9,16H2,1-2H3
• InChIKey: LGLVSBXFBPRXML-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 128.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?

The IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56847410) is 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c2cc1OCc1sccc1S(=O)(=O)N1CCOCC1)n(-c1ccc(C#N)cc1F)c(=O)n3C.

What is the InChIKey of 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?

The InChIKey is LGLVSBXFBPRXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O6S2/c1-32-22-15-31-20-13-23(38-2)24(40-16-25-26(5-10-41-25)42(36,37)33-6-8-39-9-7-33)12-18(20)27(22)34(28(32)35)21-4-3-17(14-30)11-19(21)29/h3-5,10-13,15H,6-9,16H2,1-2H3.

What are the key properties of 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?

3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 609.66 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56847410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).