7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H23F2N3O4 — CID 69157391

About 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 69157391) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 69157391
• Molecular Formula: C21H23F2N3O4
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.17
• IUPAC Name: 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(C2CNC3(CCC3)CN2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12
• InChI: InChI=1S/C21H23F2N3O4/c1-30-19-16(14-7-25-21(9-24-14)3-2-4-21)13(23)5-10-17(19)26(15-6-12(15)22)8-11(18(10)27)20(28)29/h5,8,12,14-15,24-25H,2-4,6-7,9H2,1H3,(H,28,29)/t12-,14?,15+/m0/s1
• InChIKey: RRGDSIAHXSWEFD-XSDATEAUSA-N
• XLogP: 2.29
• TPSA: 92.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 69157391) is 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(C2CNC3(CCC3)CN2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.

What is the InChIKey of 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RRGDSIAHXSWEFD-XSDATEAUSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-30-19-16(14-7-25-21(9-24-14)3-2-4-21)13(23)5-10-17(19)26(15-6-12(15)22)8-11(18(10)27)20(28)29/h5,8,12,14-15,24-25H,2-4,6-7,9H2,1H3,(H,28,29)/t12-,14?,15+/m0/s1.

What are the key properties of 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5,8-diazaspiro[3.5]nonan-7-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69157391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).