N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide

C35H36F2N6O5 — CID 162672303

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide (PubChem CID 162672303) has the molecular formula C35H36F2N6O5 and a molecular weight of 658.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
• PubChem CID: 162672303
• Molecular Formula: C35H36F2N6O5
• Molecular Weight: 658.71 g/mol
• Exact Mass: 658.27
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C(C)c4nnc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C35H36F2N6O5/c1-22(34-40-41-35(48-34)23-5-7-24(36)8-6-23)33(44)39-25-9-10-30(27(37)19-25)47-29-11-12-38-28-21-32(31(45-3)20-26(28)29)46-18-4-13-43-16-14-42(2)15-17-43/h5-12,19-22H,4,13-18H2,1-3H3,(H,39,44)
• InChIKey: SEHZUYIHGNNJEN-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 115.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.71
LogP ≤ 5	6.12
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 N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide (CID 162672303) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide is COc1cc2c(Oc3ccc(NC(=O)C(C)c4nnc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide?

The InChIKey is SEHZUYIHGNNJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N6O5/c1-22(34-40-41-35(48-34)23-5-7-24(36)8-6-23)33(44)39-25-9-10-30(27(37)19-25)47-29-11-12-38-28-21-32(31(45-3)20-26(28)29)46-18-4-13-43-16-14-42(2)15-17-43/h5-12,19-22H,4,13-18H2,1-3H3,(H,39,44).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide?

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide has a molecular weight of 658.71 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide is sourced from PubChem (CID 162672303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).