8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid

C22H26ClFN4O4 — CID 58914455

About 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid (PubChem CID 58914455) has the molecular formula C22H26ClFN4O4 and a molecular weight of 464.93 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 58914455
• Molecular Formula: C22H26ClFN4O4
• Molecular Weight: 464.93 g/mol
• Exact Mass: 464.16
• IUPAC Name: 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
• SMILES: CC(C)NCC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
• InChI: InChI=1S/C22H26ClFN4O4/c1-11(2)25-8-17(29)26-12-5-6-27(9-12)20-16(24)7-14-19(18(20)23)28(13-3-4-13)10-15(21(14)30)22(31)32/h7,10-13,25H,3-6,8-9H2,1-2H3,(H,26,29)(H,31,32)
• InChIKey: FNPBOQCPDSEFHA-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.93
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid (CID 58914455) is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid is CC(C)NCC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1.

What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is FNPBOQCPDSEFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O4/c1-11(2)25-8-17(29)26-12-5-6-27(9-12)20-16(24)7-14-19(18(20)23)28(13-3-4-13)10-15(21(14)30)22(31)32/h7,10-13,25H,3-6,8-9H2,1-2H3,(H,26,29)(H,31,32).

What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 464.93 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 58914455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).