1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid

C29H28FN5O4S — CID 164622051

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 164622051) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 164622051
• Molecular Formula: C29H28FN5O4S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.18
• IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N\OCc4ccccc4)c4nccs4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C29H28FN5O4S/c30-23-14-21-25(35(20-6-7-20)16-22(27(21)36)29(37)38)15-26(23)34-11-9-33(10-12-34)17-24(28-31-8-13-40-28)32-39-18-19-4-2-1-3-5-19/h1-5,8,13-16,20H,6-7,9-12,17-18H2,(H,37,38)/b32-24+
• InChIKey: LPBKLDSFTRYLSC-FEZSWGLMSA-N
• XLogP: 4.37
• TPSA: 100.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 164622051) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N\OCc4ccccc4)c4nccs4)CC3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is LPBKLDSFTRYLSC-FEZSWGLMSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c30-23-14-21-25(35(20-6-7-20)16-22(27(21)36)29(37)38)15-26(23)34-11-9-33(10-12-34)17-24(28-31-8-13-40-28)32-39-18-19-4-2-1-3-5-19/h1-5,8,13-16,20H,6-7,9-12,17-18H2,(H,37,38)/b32-24+.

What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 561.64 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 164622051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).