1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C33H33F2N5O6 — CID 139323382

About 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139323382) has the molecular formula C33H33F2N5O6 and a molecular weight of 633.65 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 139323382
• Molecular Formula: C33H33F2N5O6
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.24
• IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCNN1CCOCC1
• InChI: InChI=1S/C33H33F2N5O6/c1-43-29-19-24-26(20-30(29)45-15-12-37-40-13-16-44-17-14-40)36-11-8-27(24)46-28-7-6-23(18-25(28)35)39-32(42)33(9-10-33)31(41)38-22-4-2-21(34)3-5-22/h2-8,11,18-20,37H,9-10,12-17H2,1H3,(H,38,41)(H,39,42)
• InChIKey: USUJIKHBDHJAPD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 123.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

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

The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139323382) is 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCNN1CCOCC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is USUJIKHBDHJAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O6/c1-43-29-19-24-26(20-30(29)45-15-12-37-40-13-16-44-17-14-40)36-11-8-27(24)46-28-7-6-23(18-25(28)35)39-32(42)33(9-10-33)31(41)38-22-4-2-21(34)3-5-22/h2-8,11,18-20,37H,9-10,12-17H2,1H3,(H,38,41)(H,39,42).

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

1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 633.65 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139323382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).