N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide

C36H38ClFN6O3 — CID 24803700

About N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide

N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide (PubChem CID 24803700) has the molecular formula C36H38ClFN6O3 and a molecular weight of 657.19 g/mol. Its IUPAC name is N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide
• PubChem CID: 24803700
• Molecular Formula: C36H38ClFN6O3
• Molecular Weight: 657.19 g/mol
• Exact Mass: 656.27
• IUPAC Name: N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide
• SMILES: CC(=O)NCCCCC(c1ccccc1)c1nc(-c2cn(Cc3ccc(Cl)cc3)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)no1
• InChI: InChI=1S/C36H38ClFN6O3/c1-24(45)39-15-7-6-10-28(26-8-4-3-5-9-26)36-40-35(41-47-36)30-23-44(22-25-11-13-27(37)14-12-25)32-21-33(31(38)20-29(32)34(30)46)43-18-16-42(2)17-19-43/h3-5,8-9,11-14,20-21,23,28H,6-7,10,15-19,22H2,1-2H3,(H,39,45)
• InChIKey: KHBPCGBUXRUCJO-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 96.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.19
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide?

The IUPAC name of N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide (CID 24803700) is N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide.

What is the SMILES notation for N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide?

The canonical SMILES for N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide is CC(=O)NCCCCC(c1ccccc1)c1nc(-c2cn(Cc3ccc(Cl)cc3)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)no1.

What is the InChIKey of N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide?

The InChIKey is KHBPCGBUXRUCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN6O3/c1-24(45)39-15-7-6-10-28(26-8-4-3-5-9-26)36-40-35(41-47-36)30-23-44(22-25-11-13-27(37)14-12-25)32-21-33(31(38)20-29(32)34(30)46)43-18-16-42(2)17-19-43/h3-5,8-9,11-14,20-21,23,28H,6-7,10,15-19,22H2,1-2H3,(H,39,45).

What are the key properties of N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide?

N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide has a molecular weight of 657.19 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentyl]acetamide is sourced from PubChem (CID 24803700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).