1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C40H36ClF2N5O5 — CID 155679248

About 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 155679248) has the molecular formula C40H36ClF2N5O5 and a molecular weight of 740.21 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 155679248
• Molecular Formula: C40H36ClF2N5O5
• Molecular Weight: 740.21 g/mol
• Exact Mass: 739.24
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(F)c(Cl)c5)c5ncccc5c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C40H36ClF2N5O5/c1-24-11-16-47(17-12-24)15-4-18-52-37-22-33-28(21-36(37)51-2)34(10-14-44-33)53-35-9-6-25(19-32(35)43)46-40(50)29-23-48(26-7-8-31(42)30(41)20-26)39-27(38(29)49)5-3-13-45-39/h3,5-10,13-14,19-24H,4,11-12,15-18H2,1-2H3,(H,46,50)
• InChIKey: VEKJCIPWIAWZLZ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.21
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 155679248) is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(F)c(Cl)c5)c5ncccc5c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is VEKJCIPWIAWZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClF2N5O5/c1-24-11-16-47(17-12-24)15-4-18-52-37-22-33-28(21-36(37)51-2)34(10-14-44-33)53-35-9-6-25(19-32(35)43)46-40(50)29-23-48(26-7-8-31(42)30(41)20-26)39-27(38(29)49)5-3-13-45-39/h3,5-10,13-14,19-24H,4,11-12,15-18H2,1-2H3,(H,46,50).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 740.21 g/mol, XLogP of 8.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155679248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).