1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C26H25F3N4O5 — CID 19737299

About 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 19737299) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 19737299
• Molecular Formula: C26H25F3N4O5
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC21
• InChI: InChI=1S/C26H25F3N4O5/c1-26(2,3)38-25(37)30-20-13-6-7-32(10-15(13)20)23-18(29)9-14-21(34)16(24(35)36)11-33(22(14)31-23)19-5-4-12(27)8-17(19)28/h4-5,8-9,11,13,15,20H,6-7,10H2,1-3H3,(H,30,37)(H,35,36)
• InChIKey: UPPBTNYVNWDXRD-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 19737299) is 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(C)(C)OC(=O)NC1C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC21.

What is the InChIKey of 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is UPPBTNYVNWDXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-26(2,3)38-25(37)30-20-13-6-7-32(10-15(13)20)23-18(29)9-14-21(34)16(24(35)36)11-33(22(14)31-23)19-5-4-12(27)8-17(19)28/h4-5,8-9,11,13,15,20H,6-7,10H2,1-3H3,(H,30,37)(H,35,36).

What are the key properties of 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 530.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19737299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).