3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile

C27H19FN4O2 — CID 56846720

About 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile

3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56846720) has the molecular formula C27H19FN4O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile
• PubChem CID: 56846720
• Molecular Formula: C27H19FN4O2
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.15
• IUPAC Name: 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile
• SMILES: COc1cc2ncc3c(c2cc1/C=C/c1ccccc1)n(-c1ccc(C#N)cc1F)c(=O)n3C
• InChI: InChI=1S/C27H19FN4O2/c1-31-24-16-30-22-14-25(34-2)19(10-8-17-6-4-3-5-7-17)13-20(22)26(24)32(27(31)33)23-11-9-18(15-29)12-21(23)28/h3-14,16H,1-2H3/b10-8+
• InChIKey: HBOGWIHLGMFHQR-CSKARUKUSA-N
• XLogP: 5.07
• TPSA: 72.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile?

The IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56846720) is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c2cc1/C=C/c1ccccc1)n(-c1ccc(C#N)cc1F)c(=O)n3C.

What is the InChIKey of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile?

The InChIKey is HBOGWIHLGMFHQR-CSKARUKUSA-N. The full InChI is InChI=1S/C27H19FN4O2/c1-31-24-16-30-22-14-25(34-2)19(10-8-17-6-4-3-5-7-17)13-20(22)26(24)32(27(31)33)23-11-9-18(15-29)12-21(23)28/h3-14,16H,1-2H3/b10-8+.

What are the key properties of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile?

3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 450.47 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-[(E)-2-phenylethenyl]imidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56846720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).