7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H23F2N3O4 — CID 139713315

About 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 139713315) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 139713315
• Molecular Formula: C21H23F2N3O4
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.17
• IUPAC Name: 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CC3(N)CC(CF)(C2)C3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C21H23F2N3O4/c1-30-18-15-12(17(27)13(19(28)29)5-26(15)11-2-3-11)4-14(23)16(18)25-9-20(8-22)6-21(24,7-20)10-25/h4-5,11H,2-3,6-10,24H2,1H3,(H,28,29)
• InChIKey: JOCXOYYWOSKRMN-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 139713315) is 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC3(N)CC(CF)(C2)C3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JOCXOYYWOSKRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-30-18-15-12(17(27)13(19(28)29)5-26(15)11-2-3-11)4-14(23)16(18)25-9-20(8-22)6-21(24,7-20)10-25/h4-5,11H,2-3,6-10,24H2,1H3,(H,28,29).

What are the key properties of 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139713315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).