4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C27H31FN4O5 — CID 174212546

About 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174212546) has the molecular formula C27H31FN4O5 and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 174212546
• Molecular Formula: C27H31FN4O5
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.23
• IUPAC Name: 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(Nc4ccc(F)c(OC)c4)n3C3CCC(C(=O)O)CC3)c2CCC1C
• InChI: InChI=1S/C27H31FN4O5/c1-15-4-10-19-21(31(15)27(35)37-3)12-13-22-24(19)30-26(29-17-7-11-20(28)23(14-17)36-2)32(22)18-8-5-16(6-9-18)25(33)34/h7,11-16,18H,4-6,8-10H2,1-3H3,(H,29,30)(H,33,34)
• InChIKey: UOSUHGQNSWCRRK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174212546) is 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4ccc(F)c(OC)c4)n3C3CCC(C(=O)O)CC3)c2CCC1C.

What is the InChIKey of 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is UOSUHGQNSWCRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O5/c1-15-4-10-19-21(31(15)27(35)37-3)12-13-22-24(19)30-26(29-17-7-11-20(28)23(14-17)36-2)32(22)18-8-5-16(6-9-18)25(33)34/h7,11-16,18H,4-6,8-10H2,1-3H3,(H,29,30)(H,33,34).

What are the key properties of 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 510.57 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-fluoro-3-methoxyanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174212546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).