1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

C29H27FN4O5 — CID 167073336

About 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 167073336) has the molecular formula C29H27FN4O5 and a molecular weight of 530.56 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 167073336
• Molecular Formula: C29H27FN4O5
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.20
• IUPAC Name: 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CNc1cc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(C)cc4)CC3)cc2F)c2cc(OC)c(O)cc2n1
• InChI: InChI=1S/C29H27FN4O5/c1-16-4-6-17(7-5-16)32-27(36)29(10-11-29)28(37)33-18-8-9-23(20(30)12-18)39-24-15-26(31-2)34-21-14-22(35)25(38-3)13-19(21)24/h4-9,12-15,35H,10-11H2,1-3H3,(H,31,34)(H,32,36)(H,33,37)
• InChIKey: OJKAQDCWHQXDJA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 121.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (CID 167073336) is 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is CNc1cc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(C)cc4)CC3)cc2F)c2cc(OC)c(O)cc2n1.

What is the InChIKey of 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is OJKAQDCWHQXDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O5/c1-16-4-6-17(7-5-16)32-27(36)29(10-11-29)28(37)33-18-8-9-23(20(30)12-18)39-24-15-26(31-2)34-21-14-22(35)25(38-3)13-19(21)24/h4-9,12-15,35H,10-11H2,1-3H3,(H,31,34)(H,32,36)(H,33,37).

What are the key properties of 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 530.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 167073336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).