(5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H26ClFN4O7S — CID 22849501

About (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22849501) has the molecular formula C26H26ClFN4O7S and a molecular weight of 593.03 g/mol. Its IUPAC name is (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22849501
• Molecular Formula: C26H26ClFN4O7S
• Molecular Weight: 593.03 g/mol
• Exact Mass: 592.12
• IUPAC Name: (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4c(Cl)c(N5CCC(N)C5)c(F)cc4c3=O)S[C@H]12
• InChI: InChI=1S/C26H26ClFN4O7S/c1-10(33)17-23(35)32-21(25(36)37)16(40-24(17)32)9-39-26(38)14-8-31(12-2-3-12)19-13(22(14)34)6-15(28)20(18(19)27)30-5-4-11(29)7-30/h6,8,10-12,17,24,33H,2-5,7,9,29H2,1H3,(H,36,37)/t10-,11?,17-,24-/m1/s1
• InChIKey: GQFKCBQUIRFIIQ-DQGDMJCUSA-N
• XLogP: 2.03
• TPSA: 155.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.03
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22849501) is (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4c(Cl)c(N5CCC(N)C5)c(F)cc4c3=O)S[C@H]12.

What is the InChIKey of (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is GQFKCBQUIRFIIQ-DQGDMJCUSA-N. The full InChI is InChI=1S/C26H26ClFN4O7S/c1-10(33)17-23(35)32-21(25(36)37)16(40-24(17)32)9-39-26(38)14-8-31(12-2-3-12)19-13(22(14)34)6-15(28)20(18(19)27)30-5-4-11(29)7-30/h6,8,10-12,17,24,33H,2-5,7,9,29H2,1H3,(H,36,37)/t10-,11?,17-,24-/m1/s1.

What are the key properties of (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 593.03 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-3-[[7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22849501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).