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

C20H20F3N3O3 — CID 70250928

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

7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 70250928) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 70250928
• Molecular Formula: C20H20F3N3O3
• Molecular Weight: 407.39 g/mol
• Exact Mass: 407.15
• IUPAC Name: 7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(F)c(N2CC(N)C3(CC3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F
• InChI: InChI=1S/C20H20F3N3O3/c1-8-13-16(26(11-4-10(11)21)5-9(18(13)27)19(28)29)15(23)17(14(8)22)25-6-12(24)20(7-25)2-3-20/h5,10-12H,2-4,6-7,24H2,1H3,(H,28,29)/t10-,11+,12?/m0/s1
• InChIKey: ZXUBEZOICQTYFL-WIKAKEFZSA-N
• XLogP: 2.50
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.39
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxoquinoline-3-carboxylic acid (CID 70250928) is 7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(F)c(N2CC(N)C3(CC3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F.

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

The InChIKey is ZXUBEZOICQTYFL-WIKAKEFZSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-8-13-16(26(11-4-10(11)21)5-9(18(13)27)19(28)29)15(23)17(14(8)22)25-6-12(24)20(7-25)2-3-20/h5,10-12H,2-4,6-7,24H2,1H3,(H,28,29)/t10-,11+,12?/m0/s1.

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

7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 407.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70250928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).