5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C21H24F2N4O3 — CID 139630501

About 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 139630501) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 139630501
• Molecular Formula: C21H24F2N4O3
• Molecular Weight: 418.44 g/mol
• Exact Mass: 418.18
• IUPAC Name: 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CN(C)[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC12CC2
• InChI: InChI=1S/C21H24F2N4O3/c1-25(2)12-8-26(9-21(12)5-6-21)18-14(22)16(24)13-17(15(18)23)27(10-3-4-10)7-11(19(13)28)20(29)30/h7,10,12H,3-6,8-9,24H2,1-2H3,(H,29,30)/t12-/m0/s1
• InChIKey: RKNBDVDEQQVSIY-LBPRGKRZSA-N
• XLogP: 2.43
• TPSA: 91.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.44
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 139630501) is 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CN(C)[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC12CC2.

What is the InChIKey of 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RKNBDVDEQQVSIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-25(2)12-8-26(9-21(12)5-6-21)18-14(22)16(24)13-17(15(18)23)27(10-3-4-10)7-11(19(13)28)20(29)30/h7,10,12H,3-6,8-9,24H2,1-2H3,(H,29,30)/t12-/m0/s1.

What are the key properties of 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 418.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139630501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).