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

C34H35F2N5O6 — CID 139403816

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

1-N'-[3-fluoro-4-[6-methoxy-7-[3-(morpholin-4-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139403816) has the molecular formula C34H35F2N5O6 and a molecular weight of 647.68 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(morpholin-4-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(morpholin-4-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 139403816
• Molecular Formula: C34H35F2N5O6
• Molecular Weight: 647.68 g/mol
• Exact Mass: 647.26
• IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(morpholin-4-ylamino)propoxy]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)ccnc2cc1OCCCNN1CCOCC1
• InChI: InChI=1S/C34H35F2N5O6/c1-44-30-20-25-27(21-31(30)46-16-2-12-38-41-14-17-45-18-15-41)37-13-9-28(25)47-29-8-7-24(19-26(29)36)40-33(43)34(10-11-34)32(42)39-23-5-3-22(35)4-6-23/h3-9,13,19-21,38H,2,10-12,14-18H2,1H3,(H,39,42)(H,40,43)
• InChIKey: AACOYZJNSRJDLQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 123.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	5.28
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-[3-(morpholin-4-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(morpholin-4-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139403816) is 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(morpholin-4-ylamino)propoxy]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-[3-(morpholin-4-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-(morpholin-4-ylamino)propoxy]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)ccnc2cc1OCCCNN1CCOCC1.

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

The InChIKey is AACOYZJNSRJDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O6/c1-44-30-20-25-27(21-31(30)46-16-2-12-38-41-14-17-45-18-15-41)37-13-9-28(25)47-29-8-7-24(19-26(29)36)40-33(43)34(10-11-34)32(42)39-23-5-3-22(35)4-6-23/h3-9,13,19-21,38H,2,10-12,14-18H2,1H3,(H,39,42)(H,40,43).

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

1-N'-[3-fluoro-4-[6-methoxy-7-[3-(morpholin-4-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 647.68 g/mol, XLogP of 5.28, 13 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-[3-(morpholin-4-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139403816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).