1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid

C32H32FN3O10 — CID 50913454

About 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid (PubChem CID 50913454) has the molecular formula C32H32FN3O10 and a molecular weight of 637.62 g/mol. Its IUPAC name is 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid
• PubChem CID: 50913454
• Molecular Formula: C32H32FN3O10
• Molecular Weight: 637.62 g/mol
• Exact Mass: 637.21
• IUPAC Name: 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid
• SMILES: COc1cc2nccc(OC3C=CC(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)=CC3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O
• InChI: InChI=1S/C28H26FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-9,11,14-16,20H,10,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
• InChIKey: NSJUQOCHMSBVRK-WNQIDUERSA-N
• XLogP: 3.42
• TPSA: 193.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.62
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid?

The IUPAC name of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid (CID 50913454) is 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid.

What is the SMILES notation for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid?

The canonical SMILES for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid is COc1cc2nccc(OC3C=CC(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)=CC3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O.

What is the InChIKey of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid?

The InChIKey is NSJUQOCHMSBVRK-WNQIDUERSA-N. The full InChI is InChI=1S/C28H26FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-9,11,14-16,20H,10,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.

What are the key properties of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid?

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid has a molecular weight of 637.62 g/mol, XLogP of 3.42, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexa-1,5-dien-1-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid is sourced from PubChem (CID 50913454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).