7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C26H23ClFN5O4 — CID 155805376

About 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 155805376) has the molecular formula C26H23ClFN5O4 and a molecular weight of 523.95 g/mol. Its IUPAC name is 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 155805376
• Molecular Formula: C26H23ClFN5O4
• Molecular Weight: 523.95 g/mol
• Exact Mass: 523.14
• IUPAC Name: 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nnc(-c5ccc(Cl)cc5)o4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C26H23ClFN5O4/c27-16-3-1-15(2-4-16)25-30-29-23(37-25)14-31-7-9-32(10-8-31)22-12-21-18(11-20(22)28)24(34)19(26(35)36)13-33(21)17-5-6-17/h1-4,11-13,17H,5-10,14H2,(H,35,36)
• InChIKey: VTLPVPTZLXYYAI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 104.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.95
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 155805376) is 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nnc(-c5ccc(Cl)cc5)o4)CC3)c(F)cc2c1=O.

What is the InChIKey of 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VTLPVPTZLXYYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O4/c27-16-3-1-15(2-4-16)25-30-29-23(37-25)14-31-7-9-32(10-8-31)22-12-21-18(11-20(22)28)24(34)19(26(35)36)13-33(21)17-5-6-17/h1-4,11-13,17H,5-10,14H2,(H,35,36).

What are the key properties of 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 523.95 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155805376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).