6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid

C34H35F2N3O7 — CID 134459538

About 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid

6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid (PubChem CID 134459538) has the molecular formula C34H35F2N3O7 and a molecular weight of 635.66 g/mol. Its IUPAC name is 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid
• PubChem CID: 134459538
• Molecular Formula: C34H35F2N3O7
• Molecular Weight: 635.66 g/mol
• Exact Mass: 635.24
• IUPAC Name: 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid
• SMILES: COc1cc2c(cc1OCCCCCC(=O)O)N=CCC2Oc1ccc(NC(=O)CC2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
• InChI: InChI=1S/C34H35F2N3O7/c1-44-29-18-24-26(19-30(29)45-16-4-2-3-5-32(41)42)37-15-12-27(24)46-28-11-10-23(17-25(28)36)38-31(40)20-34(13-14-34)33(43)39-22-8-6-21(35)7-9-22/h6-11,15,17-19,27H,2-5,12-14,16,20H2,1H3,(H,38,40)(H,39,43)(H,41,42)
• InChIKey: PATDGJWSSSAOPX-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 135.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid?

The IUPAC name of 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid (CID 134459538) is 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid.

What is the SMILES notation for 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid?

The canonical SMILES for 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid is COc1cc2c(cc1OCCCCCC(=O)O)N=CCC2Oc1ccc(NC(=O)CC2(C(=O)Nc3ccc(F)cc3)CC2)cc1F.

What is the InChIKey of 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid?

The InChIKey is PATDGJWSSSAOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N3O7/c1-44-29-18-24-26(19-30(29)45-16-4-2-3-5-32(41)42)37-15-12-27(24)46-28-11-10-23(17-25(28)36)38-31(40)20-34(13-14-34)33(43)39-22-8-6-21(35)7-9-22/h6-11,15,17-19,27H,2-5,12-14,16,20H2,1H3,(H,38,40)(H,39,43)(H,41,42).

What are the key properties of 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid?

6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid has a molecular weight of 635.66 g/mol, XLogP of 6.97, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-fluoro-4-[[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]acetyl]amino]phenoxy]-6-methoxy-3,4-dihydroquinolin-7-yl]oxy]hexanoic acid is sourced from PubChem (CID 134459538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).