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

C23H24F2N4O3 — CID 146430295

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

7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-6-propyl-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146430295) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-6-propyl-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-6-propyl-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 146430295
• Molecular Formula: C23H24F2N4O3
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.18
• IUPAC Name: 7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-6-propyl-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCCc1cc2c(nc1N1C[C@@H]3C(N)[C@@H]3C1)N(c1ccc(F)cc1F)CC(C(=O)O)C2=O
• InChI: InChI=1S/C23H24F2N4O3/c1-2-3-11-6-13-20(30)16(23(31)32)10-29(18-5-4-12(24)7-17(18)25)22(13)27-21(11)28-8-14-15(9-28)19(14)26/h4-7,14-16,19H,2-3,8-10,26H2,1H3,(H,31,32)/t14-,15+,16?,19?
• InChIKey: XNZJUSFUNTVYIF-JOUKPKRSSA-N
• XLogP: 2.74
• TPSA: 99.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-6-propyl-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid (CID 146430295) is 7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-6-propyl-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-6-propyl-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid is CCCc1cc2c(nc1N1C[C@@H]3C(N)[C@@H]3C1)N(c1ccc(F)cc1F)CC(C(=O)O)C2=O.

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

The InChIKey is XNZJUSFUNTVYIF-JOUKPKRSSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-2-3-11-6-13-20(30)16(23(31)32)10-29(18-5-4-12(24)7-17(18)25)22(13)27-21(11)28-8-14-15(9-28)19(14)26/h4-7,14-16,19H,2-3,8-10,26H2,1H3,(H,31,32)/t14-,15+,16?,19?.

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

7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-6-propyl-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-6-propyl-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146430295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).