3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H25FN4O6S — CID 142625187

About 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 142625187) has the molecular formula C25H25FN4O6S and a molecular weight of 528.56 g/mol. Its IUPAC name is 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 142625187
• Molecular Formula: C25H25FN4O6S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.15
• IUPAC Name: 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC2=C(C(=O)O)N4C(=O)CC4SC2)cn3C2CC2)C1
• InChI: InChI=1S/C25H25FN4O6S/c26-17-5-15-18(6-19(17)28-4-3-13(27)8-28)29(14-1-2-14)9-16(23(15)32)25(35)36-10-12-11-37-21-7-20(31)30(21)22(12)24(33)34/h5-6,9,13-14,21H,1-4,7-8,10-11,27H2,(H,33,34)
• InChIKey: FXSHAVKUEMGCTG-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 135.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 142625187) is 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC2=C(C(=O)O)N4C(=O)CC4SC2)cn3C2CC2)C1.

What is the InChIKey of 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FXSHAVKUEMGCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O6S/c26-17-5-15-18(6-19(17)28-4-3-13(27)8-28)29(14-1-2-14)9-16(23(15)32)25(35)36-10-12-11-37-21-7-20(31)30(21)22(12)24(33)34/h5-6,9,13-14,21H,1-4,7-8,10-11,27H2,(H,33,34).

What are the key properties of 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 528.56 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 142625187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).