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

C35H35F2N5O5 — CID 162657067

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide (PubChem CID 162657067) has the molecular formula C35H35F2N5O5 and a molecular weight of 643.69 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-oxazol-2-yl]acetamide.

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-oxazol-2-yl]acetamide
• PubChem CID: 162657067
• Molecular Formula: C35H35F2N5O5
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.26
• 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-oxazol-2-yl]acetamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)Cc4ncc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C35H35F2N5O5/c1-41-13-15-42(16-14-41)12-3-17-45-32-20-28-26(19-31(32)44-2)29(10-11-38-28)46-30-9-8-25(18-27(30)37)40-34(43)21-35-39-22-33(47-35)23-4-6-24(36)7-5-23/h4-11,18-20,22H,3,12-17,21H2,1-2H3,(H,40,43)
• InChIKey: CSDYXOAKAQRKDK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 102.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	6.17
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 N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide?

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-oxazol-2-yl]acetamide (CID 162657067) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide.

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-oxazol-2-yl]acetamide?

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-oxazol-2-yl]acetamide is COc1cc2c(Oc3ccc(NC(=O)Cc4ncc(-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-oxazol-2-yl]acetamide?

The InChIKey is CSDYXOAKAQRKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O5/c1-41-13-15-42(16-14-41)12-3-17-45-32-20-28-26(19-31(32)44-2)29(10-11-38-28)46-30-9-8-25(18-27(30)37)40-34(43)21-35-39-22-33(47-35)23-4-6-24(36)7-5-23/h4-11,18-20,22H,3,12-17,21H2,1-2H3,(H,40,43).

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-oxazol-2-yl]acetamide?

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide has a molecular weight of 643.69 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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-oxazol-2-yl]acetamide is sourced from PubChem (CID 162657067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).