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

C39H36ClFN6O5 — CID 132607335

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

4-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-oxoquinoxaline-2-carboxamide (PubChem CID 132607335) has the molecular formula C39H36ClFN6O5 and a molecular weight of 723.21 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-oxoquinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-oxoquinoxaline-2-carboxamide
• PubChem CID: 132607335
• Molecular Formula: C39H36ClFN6O5
• Molecular Weight: 723.21 g/mol
• Exact Mass: 722.24
• IUPAC Name: 4-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-oxoquinoxaline-2-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccccc5Cl)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C39H36ClFN6O5/c1-45-17-19-46(20-18-45)16-7-21-51-36-24-30-26(23-35(36)50-2)33(14-15-42-30)52-34-13-12-25(22-28(34)41)43-38(48)37-39(49)47(31-10-5-3-8-27(31)40)32-11-6-4-9-29(32)44-37/h3-6,8-15,22-24H,7,16-21H2,1-2H3,(H,43,48)
• InChIKey: MJSOEWYWKXULFD-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.21
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-oxoquinoxaline-2-carboxamide (CID 132607335) is 4-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-oxoquinoxaline-2-carboxamide.

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

The canonical SMILES for 4-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-oxoquinoxaline-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccccc5Cl)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is MJSOEWYWKXULFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClFN6O5/c1-45-17-19-46(20-18-45)16-7-21-51-36-24-30-26(23-35(36)50-2)33(14-15-42-30)52-34-13-12-25(22-28(34)41)43-38(48)37-39(49)47(31-10-5-3-8-27(31)40)32-11-6-4-9-29(32)44-37/h3-6,8-15,22-24H,7,16-21H2,1-2H3,(H,43,48).

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

4-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-oxoquinoxaline-2-carboxamide has a molecular weight of 723.21 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-oxoquinoxaline-2-carboxamide is sourced from PubChem (CID 132607335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).