7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid

C19H20ClF2N3O3 — CID 175830800

About 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid

7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 175830800) has the molecular formula C19H20ClF2N3O3 and a molecular weight of 411.84 g/mol. Its IUPAC name is 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 175830800
• Molecular Formula: C19H20ClF2N3O3
• Molecular Weight: 411.84 g/mol
• Exact Mass: 411.12
• IUPAC Name: 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: C[C@H](F)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)C4(CC4)C3)c(Cl)c21
• InChI: InChI=1S/C19H20ClF2N3O3/c1-9(21)5-24-6-11(18(27)28)17(26)10-4-12(22)16(14(20)15(10)24)25-7-13(23)19(8-25)2-3-19/h4,6,9,13H,2-3,5,7-8,23H2,1H3,(H,27,28)/t9-,13+/m0/s1
• InChIKey: OBUDMUALBBVWKO-TVQRCGJNSA-N
• XLogP: 2.78
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.84
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid (CID 175830800) is 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid is C[C@H](F)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)C4(CC4)C3)c(Cl)c21.

What is the InChIKey of 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OBUDMUALBBVWKO-TVQRCGJNSA-N. The full InChI is InChI=1S/C19H20ClF2N3O3/c1-9(21)5-24-6-11(18(27)28)17(26)10-4-12(22)16(14(20)15(10)24)25-7-13(23)19(8-25)2-3-19/h4,6,9,13H,2-3,5,7-8,23H2,1H3,(H,27,28)/t9-,13+/m0/s1.

What are the key properties of 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid?

7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 411.84 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluoropropyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 175830800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).