7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid

C21H22F3N3O3 — CID 25161384

About 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid

7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 25161384) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 25161384
• Molecular Formula: C21H22F3N3O3
• Molecular Weight: 421.42 g/mol
• Exact Mass: 421.16
• IUPAC Name: 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2C[C@H]3[C@@H](CF)C[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3C[C@@H]3F)c12
• InChI: InChI=1S/C21H22F3N3O3/c1-9-17-11(19(28)12(20(29)30)6-27(17)16-3-14(16)23)2-15(24)18(9)26-7-13-10(5-22)4-21(13,25)8-26/h2,6,10,13-14,16H,3-5,7-8,25H2,1H3,(H,29,30)/t10-,13+,14+,16?,21-/m1/s1
• InChIKey: NIUCBVAPSGNHDZ-MHPSPQDSSA-N
• XLogP: 2.55
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.42
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 25161384) is 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2C[C@H]3[C@@H](CF)C[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3C[C@@H]3F)c12.

What is the InChIKey of 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NIUCBVAPSGNHDZ-MHPSPQDSSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-9-17-11(19(28)12(20(29)30)6-27(17)16-3-14(16)23)2-15(24)18(9)26-7-13-10(5-22)4-21(13,25)8-26/h2,6,10,13-14,16H,3-5,7-8,25H2,1H3,(H,29,30)/t10-,13+,14+,16?,21-/m1/s1.

What are the key properties of 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 421.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25161384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).