7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C22H19F3N4O3 — CID 18648906

About 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 18648906) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 18648906
• Molecular Formula: C22H19F3N4O3
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.14
• IUPAC Name: 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: C[C@H]1N(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@H]2C[C@]21CN
• InChI: InChI=1S/C22H19F3N4O3/c1-10-22(9-26)6-11(22)7-28(10)20-16(25)5-13-18(30)14(21(31)32)8-29(19(13)27-20)17-3-2-12(23)4-15(17)24/h2-5,8,10-11H,6-7,9,26H2,1H3,(H,31,32)/t10-,11-,22-/m1/s1
• InChIKey: DEPDOGIBPIHLJQ-XJUBTRFSSA-N
• XLogP: 2.67
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 18648906) is 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is C[C@H]1N(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@H]2C[C@]21CN.

What is the InChIKey of 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is DEPDOGIBPIHLJQ-XJUBTRFSSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-10-22(9-26)6-11(22)7-28(10)20-16(25)5-13-18(30)14(21(31)32)8-29(19(13)27-20)17-3-2-12(23)4-15(17)24/h2-5,8,10-11H,6-7,9,26H2,1H3,(H,31,32)/t10-,11-,22-/m1/s1.

What are the key properties of 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 444.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,5S)-1-(aminomethyl)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 18648906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).