5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid

C21H23F2N5O4 — CID 10321380

About 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 10321380) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10321380
• Molecular Formula: C21H23F2N5O4
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.17
• IUPAC Name: 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CO/N=C1/CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC12CN(C)C2
• InChI: InChI=1S/C21H23F2N5O4/c1-26-7-21(8-26)9-27(6-12(21)25-32-2)18-14(22)16(24)13-17(15(18)23)28(10-3-4-10)5-11(19(13)29)20(30)31/h5,10H,3-4,6-9,24H2,1-2H3,(H,30,31)/b25-12-
• InChIKey: HODQTXZTGLCZBD-ROTLSHHCSA-N
• XLogP: 1.65
• TPSA: 113.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid (CID 10321380) is 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid is CO/N=C1/CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC12CN(C)C2.

What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is HODQTXZTGLCZBD-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c1-26-7-21(8-26)9-27(6-12(21)25-32-2)18-14(22)16(24)13-17(15(18)23)28(10-3-4-10)5-11(19(13)29)20(30)31/h5,10H,3-4,6-9,24H2,1-2H3,(H,30,31)/b25-12-.

What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 447.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-6,8-difluoro-7-[(8E)-8-methoxyimino-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10321380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).