1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C27H27F3N4O5 — CID 70347127

About 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 70347127) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 70347127
• Molecular Formula: C27H27F3N4O5
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.19
• IUPAC Name: 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1CC12CCN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)CC2
• InChI: InChI=1S/C27H27F3N4O5/c1-26(2,3)39-25(38)31-20-12-27(20)6-8-33(9-7-27)23-18(30)11-15-21(35)16(24(36)37)13-34(22(15)32-23)19-5-4-14(28)10-17(19)29/h4-5,10-11,13,20H,6-9,12H2,1-3H3,(H,31,38)(H,36,37)
• InChIKey: OPDXCIWLIATFSW-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	4.38
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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 70347127) is 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(C)(C)OC(=O)NC1CC12CCN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)CC2.

What is the InChIKey of 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is OPDXCIWLIATFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-26(2,3)39-25(38)31-20-12-27(20)6-8-33(9-7-27)23-18(30)11-15-21(35)16(24(36)37)13-34(22(15)32-23)19-5-4-14(28)10-17(19)29/h4-5,10-11,13,20H,6-9,12H2,1-3H3,(H,31,38)(H,36,37).

What are the key properties of 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 544.53 g/mol, XLogP of 4.38, 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 70347127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).