(2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid

C37H38F2N6O8 — CID 167430862

About (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid

(2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid (PubChem CID 167430862) has the molecular formula C37H38F2N6O8 and a molecular weight of 732.74 g/mol. Its IUPAC name is (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid
• PubChem CID: 167430862
• Molecular Formula: C37H38F2N6O8
• Molecular Weight: 732.74 g/mol
• Exact Mass: 732.27
• IUPAC Name: (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid
• SMILES: COc1cccc(F)c1-c1nc2c(cc1F)c(N1C[C@@H](C)N(C(=O)OCC(C)(C)C)C[C@@H]1C(=O)O)c([N+](=O)[O-])c(=O)n2-c1c(C#N)cccc1C(C)C
• InChI: InChI=1S/C37H38F2N6O8/c1-19(2)22-11-8-10-21(15-40)30(22)44-33-23(14-25(39)29(41-33)28-24(38)12-9-13-27(28)52-7)31(32(34(44)46)45(50)51)43-16-20(3)42(17-26(43)35(47)48)36(49)53-18-37(4,5)6/h8-14,19-20,26H,16-18H2,1-7H3,(H,47,48)/t20-,26-/m1/s1
• InChIKey: YIBUCXUQKOLEAR-FQRUVTKNSA-N
• XLogP: 6.39
• TPSA: 181.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.74
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid?

The IUPAC name of (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid (CID 167430862) is (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid.

What is the SMILES notation for (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid?

The canonical SMILES for (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid is COc1cccc(F)c1-c1nc2c(cc1F)c(N1C[C@@H](C)N(C(=O)OCC(C)(C)C)C[C@@H]1C(=O)O)c([N+](=O)[O-])c(=O)n2-c1c(C#N)cccc1C(C)C.

What is the InChIKey of (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid?

The InChIKey is YIBUCXUQKOLEAR-FQRUVTKNSA-N. The full InChI is InChI=1S/C37H38F2N6O8/c1-19(2)22-11-8-10-21(15-40)30(22)44-33-23(14-25(39)29(41-33)28-24(38)12-9-13-27(28)52-7)31(32(34(44)46)45(50)51)43-16-20(3)42(17-26(43)35(47)48)36(49)53-18-37(4,5)6/h8-14,19-20,26H,16-18H2,1-7H3,(H,47,48)/t20-,26-/m1/s1.

What are the key properties of (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid?

(2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid has a molecular weight of 732.74 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-1-[1-(2-cyano-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-4-(2,2-dimethylpropoxycarbonyl)-5-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 167430862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).