3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one

C34H36ClFN6O2 — CID 24803858

About 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one

3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 24803858) has the molecular formula C34H36ClFN6O2 and a molecular weight of 615.15 g/mol. Its IUPAC name is 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

• Compound Name: 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
• PubChem CID: 24803858
• Molecular Formula: C34H36ClFN6O2
• Molecular Weight: 615.15 g/mol
• Exact Mass: 614.26
• IUPAC Name: 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
• SMILES: CN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(C(CCCCN)c4ccccc4)n2)cn3Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C34H36ClFN6O2/c1-40-15-17-41(18-16-40)31-20-30-27(19-29(31)36)32(43)28(22-42(30)21-23-10-12-25(35)13-11-23)33-38-34(44-39-33)26(9-5-6-14-37)24-7-3-2-4-8-24/h2-4,7-8,10-13,19-20,22,26H,5-6,9,14-18,21,37H2,1H3
• InChIKey: LZIPFUWVNKMQFB-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 93.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.15
LogP ≤ 5	5.91
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 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one?

The IUPAC name of 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one (CID 24803858) is 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one.

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

The canonical SMILES for 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one is CN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(C(CCCCN)c4ccccc4)n2)cn3Cc2ccc(Cl)cc2)CC1.

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

The InChIKey is LZIPFUWVNKMQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN6O2/c1-40-15-17-41(18-16-40)31-20-30-27(19-29(31)36)32(43)28(22-42(30)21-23-10-12-25(35)13-11-23)33-38-34(44-39-33)26(9-5-6-14-37)24-7-3-2-4-8-24/h2-4,7-8,10-13,19-20,22,26H,5-6,9,14-18,21,37H2,1H3.

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

3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 615.15 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 24803858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).