1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide

C40H37ClFN5O5 — CID 71498103

About 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide

1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide (PubChem CID 71498103) has the molecular formula C40H37ClFN5O5 and a molecular weight of 722.22 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide
• PubChem CID: 71498103
• Molecular Formula: C40H37ClFN5O5
• Molecular Weight: 722.22 g/mol
• Exact Mass: 721.25
• IUPAC Name: 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5Cl)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C40H37ClFN5O5/c1-45-17-19-46(20-18-45)16-7-21-51-38-24-32-28(23-37(38)50-2)35(14-15-43-32)52-36-13-12-26(22-31(36)42)44-40(49)29-25-47(34-11-6-4-9-30(34)41)33-10-5-3-8-27(33)39(29)48/h3-6,8-15,22-25H,7,16-21H2,1-2H3,(H,44,49)
• InChIKey: WTAUZZCXDFWWIR-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.22
LogP ≤ 5	7.40
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-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide?

The IUPAC name of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide (CID 71498103) is 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5Cl)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide?

The InChIKey is WTAUZZCXDFWWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClFN5O5/c1-45-17-19-46(20-18-45)16-7-21-51-38-24-32-28(23-37(38)50-2)35(14-15-43-32)52-36-13-12-26(22-31(36)42)44-40(49)29-25-47(34-11-6-4-9-30(34)41)33-10-5-3-8-27(33)39(29)48/h3-6,8-15,22-25H,7,16-21H2,1-2H3,(H,44,49).

What are the key properties of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide?

1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 722.22 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 71498103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).