1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide

C28H26FN3O6 — CID 90447203

About 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90447203) has the molecular formula C28H26FN3O6 and a molecular weight of 519.53 g/mol. Its IUPAC name is 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 90447203
• Molecular Formula: C28H26FN3O6
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.18
• IUPAC Name: 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(cc1OC)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4O)CC3)cc1)CC=N2
• InChI: InChI=1S/C28H26FN3O6/c1-36-24-14-19-21(15-25(24)37-2)30-12-9-23(19)38-18-6-4-17(5-7-18)31-26(34)28(10-11-28)27(35)32-20-8-3-16(29)13-22(20)33/h3-8,12-15,23,33H,9-11H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: HMDQACCHKVBSAA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide (CID 90447203) is 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(cc1OC)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4O)CC3)cc1)CC=N2.

What is the InChIKey of 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is HMDQACCHKVBSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O6/c1-36-24-14-19-21(15-25(24)37-2)30-12-9-23(19)38-18-6-4-17(5-7-18)31-26(34)28(10-11-28)27(35)32-20-8-3-16(29)13-22(20)33/h3-8,12-15,23,33H,9-11H2,1-2H3,(H,31,34)(H,32,35).

What are the key properties of 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 519.53 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90447203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).