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

C34H33ClFN5O4 — CID 24804373

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

5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentanoic acid (PubChem CID 24804373) has the molecular formula C34H33ClFN5O4 and a molecular weight of 630.12 g/mol. Its IUPAC name is 5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentanoic acid
• PubChem CID: 24804373
• Molecular Formula: C34H33ClFN5O4
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.22
• IUPAC Name: 5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentanoic acid
• SMILES: CN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(C(CCCC(=O)O)c4ccccc4)n2)cn3Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C34H33ClFN5O4/c1-39-14-16-40(17-15-39)30-19-29-26(18-28(30)36)32(44)27(21-41(29)20-22-10-12-24(35)13-11-22)33-37-34(45-38-33)25(8-5-9-31(42)43)23-6-3-2-4-7-23/h2-4,6-7,10-13,18-19,21,25H,5,8-9,14-17,20H2,1H3,(H,42,43)
• InChIKey: SPEBOGFOWFMTSX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 104.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.12
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentanoic acid (CID 24804373) is 5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentanoic acid.

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

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

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

The InChIKey is SPEBOGFOWFMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN5O4/c1-39-14-16-40(17-15-39)30-19-29-26(18-28(30)36)32(44)27(21-41(29)20-22-10-12-24(35)13-11-22)33-37-34(45-38-33)25(8-5-9-31(42)43)23-6-3-2-4-7-23/h2-4,6-7,10-13,18-19,21,25H,5,8-9,14-17,20H2,1H3,(H,42,43).

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

5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentanoic acid has a molecular weight of 630.12 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentanoic acid is sourced from PubChem (CID 24804373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).