3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid

C28H31F2N3O5 — CID 174206933

About 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid

3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid (PubChem CID 174206933) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid
• PubChem CID: 174206933
• Molecular Formula: C28H31F2N3O5
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.22
• IUPAC Name: 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid
• SMILES: COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C)cc4)n3[C@H]3COCC(F)(F)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H31F2N3O5/c1-16-4-7-18(8-5-16)21(26(34)35)12-24-31-25-20-9-6-17(2)32(27(36)37-3)22(20)10-11-23(25)33(24)19-13-28(29,30)15-38-14-19/h4-5,7-8,10-11,17,19,21H,6,9,12-15H2,1-3H3,(H,34,35)/t17-,19+,21?/m0/s1
• InChIKey: WOPMESCINPVWAU-FOHCZPNYSA-N
• XLogP: 5.26
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid?

The IUPAC name of 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid (CID 174206933) is 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid?

The canonical SMILES for 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C)cc4)n3[C@H]3COCC(F)(F)C3)c2CC[C@@H]1C.

What is the InChIKey of 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid?

The InChIKey is WOPMESCINPVWAU-FOHCZPNYSA-N. The full InChI is InChI=1S/C28H31F2N3O5/c1-16-4-7-18(8-5-16)21(26(34)35)12-24-31-25-20-9-6-17(2)32(27(36)37-3)22(20)10-11-23(25)33(24)19-13-28(29,30)15-38-14-19/h4-5,7-8,10-11,17,19,21H,6,9,12-15H2,1-3H3,(H,34,35)/t17-,19+,21?/m0/s1.

What are the key properties of 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid?

3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid has a molecular weight of 527.57 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-3-[(3R)-5,5-difluorooxan-3-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 174206933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).