5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid

C20H22F2N4O4 — CID 139791902

About 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid

5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 139791902) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 139791902
• Molecular Formula: C20H22F2N4O4
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.16
• IUPAC Name: 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CC(N)C3COCC32)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3F)c12
• InChI: InChI=1S/C20H22F2N4O4/c1-7-17-14(19(27)8(20(28)29)3-25(17)12-2-10(12)21)16(24)15(22)18(7)26-4-11(23)9-5-30-6-13(9)26/h3,9-13H,2,4-6,23-24H2,1H3,(H,28,29)
• InChIKey: HPGRCTPYMBGUTL-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 123.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.42
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 139791902) is 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CC(N)C3COCC32)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3F)c12.

What is the InChIKey of 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is HPGRCTPYMBGUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O4/c1-7-17-14(19(27)8(20(28)29)3-25(17)12-2-10(12)21)16(24)15(22)18(7)26-4-11(23)9-5-30-6-13(9)26/h3,9-13H,2,4-6,23-24H2,1H3,(H,28,29).

What are the key properties of 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid?

5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 420.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139791902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).