1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C32H31F2N5O7 — CID 90315395

About 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90315395) has the molecular formula C32H31F2N5O7 and a molecular weight of 635.62 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 90315395
• Molecular Formula: C32H31F2N5O7
• Molecular Weight: 635.62 g/mol
• Exact Mass: 635.22
• IUPAC Name: 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)c2cc1OCCCNCC(=O)NO
• InChI: InChI=1S/C32H31F2N5O7/c1-44-27-17-24-22(16-28(27)45-14-2-12-36-18-29(40)38-43)25(9-13-37-24)46-26-8-7-21(15-23(26)34)39(20-5-3-19(33)4-6-20)31(42)32(10-11-32)30(35)41/h3-9,13,15-17,36,43H,2,10-12,14,18H2,1H3,(H2,35,41)(H,38,40)
• InChIKey: ZEPDSNBRZZMAQM-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 165.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90315395) is 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)c2cc1OCCCNCC(=O)NO.

What is the InChIKey of 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is ZEPDSNBRZZMAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O7/c1-44-27-17-24-22(16-28(27)45-14-2-12-36-18-29(40)38-43)25(9-13-37-24)46-26-8-7-21(15-23(26)34)39(20-5-3-19(33)4-6-20)31(42)32(10-11-32)30(35)41/h3-9,13,15-17,36,43H,2,10-12,14,18H2,1H3,(H2,35,41)(H,38,40).

What are the key properties of 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 635.62 g/mol, XLogP of 4.11, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90315395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).