5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

C20H21F3N4O3 — CID 142626558

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

5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 142626558) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 142626558
• Molecular Formula: C20H21F3N4O3
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.16
• IUPAC Name: 5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Nc1c(F)c(N2CC(C3(N)CCC3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F
• InChI: InChI=1S/C20H21F3N4O3/c21-10-4-11(10)27-7-9(19(29)30)18(28)12-15(24)13(22)17(14(23)16(12)27)26-5-8(6-26)20(25)2-1-3-20/h7-8,10-11H,1-6,24-25H2,(H,29,30)/t10-,11+/m0/s1
• InChIKey: PUAYKYMGBBHNEB-WDEREUQCSA-N
• XLogP: 2.16
• TPSA: 114.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
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-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (CID 142626558) is 5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is Nc1c(F)c(N2CC(C3(N)CCC3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F.

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

The InChIKey is PUAYKYMGBBHNEB-WDEREUQCSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-10-4-11(10)27-7-9(19(29)30)18(28)12-15(24)13(22)17(14(23)16(12)27)26-5-8(6-26)20(25)2-1-3-20/h7-8,10-11H,1-6,24-25H2,(H,29,30)/t10-,11+/m0/s1.

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

5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 422.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[3-(1-aminocyclobutyl)azetidin-1-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142626558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).