bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride

C42H47ClF4N6O8 — CID 159620066

About bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride

bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride (PubChem CID 159620066) has the molecular formula C42H47ClF4N6O8 and a molecular weight of 875.32 g/mol. Its IUPAC name is bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride.

Molecular Properties

• Compound Name: bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride
• PubChem CID: 159620066
• Molecular Formula: C42H47ClF4N6O8
• Molecular Weight: 875.32 g/mol
• Exact Mass: 874.31
• IUPAC Name: bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride
• SMILES: COc1c(N2CC(C)(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.COc1c(N2CC(C)(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.Cl
• InChI: InChI=1S/2C21H23F2N3O4.ClH/c2*1-20(24)8-25(9-21(20)3-4-21)16-13(23)5-10-15(18(16)30-2)26(14-6-12(14)22)7-11(17(10)27)19(28)29;/h2*5,7,12,14H,3-4,6,8-9,24H2,1-2H3,(H,28,29);1H/t2*12-,14+,20?;/m00./s1
• InChIKey: OSDGQVVGUDLAJZ-IDNCLLRBSA-N
• XLogP: 5.32
• TPSA: 195.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.32
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride?

The IUPAC name of bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride (CID 159620066) is bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride.

What is the SMILES notation for bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride?

The canonical SMILES for bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride is COc1c(N2CC(C)(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.COc1c(N2CC(C)(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.Cl.

What is the InChIKey of bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride?

The InChIKey is OSDGQVVGUDLAJZ-IDNCLLRBSA-N. The full InChI is InChI=1S/2C21H23F2N3O4.ClH/c2*1-20(24)8-25(9-21(20)3-4-21)16-13(23)5-10-15(18(16)30-2)26(14-6-12(14)22)7-11(17(10)27)19(28)29;/h2*5,7,12,14H,3-4,6,8-9,24H2,1-2H3,(H,28,29);1H/t2*12-,14+,20?;/m00./s1.

What are the key properties of bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride?

bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride has a molecular weight of 875.32 g/mol, XLogP of 5.32, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride is sourced from PubChem (CID 159620066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).