(3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid

C31H31ClFN7O8 — CID 175274609

About (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid

(3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid (PubChem CID 175274609) has the molecular formula C31H31ClFN7O8 and a molecular weight of 684.08 g/mol. Its IUPAC name is (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid
• PubChem CID: 175274609
• Molecular Formula: C31H31ClFN7O8
• Molecular Weight: 684.08 g/mol
• Exact Mass: 683.19
• IUPAC Name: (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid
• SMILES: COc1cccc(F)c1-c1cc2c(N3CCN(C(=O)O)C[C@@H]3C(=O)O)c([N+](=O)[O-])c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c2nc1Cl
• InChI: InChI=1S/C31H31ClFN7O8/c1-14(2)22-25(23(15(3)4)35-13-34-22)39-28-17(11-16(27(32)36-28)21-18(33)7-6-8-20(21)48-5)24(26(29(39)41)40(46)47)38-10-9-37(31(44)45)12-19(38)30(42)43/h6-8,11,13-15,19H,9-10,12H2,1-5H3,(H,42,43)(H,44,45)/t19-/m1/s1
• InChIKey: AGAIJIQONVSMRR-LJQANCHMSA-N
• XLogP: 5.05
• TPSA: 194.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.08
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid?

The IUPAC name of (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid (CID 175274609) is (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid.

What is the SMILES notation for (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid?

The canonical SMILES for (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid is COc1cccc(F)c1-c1cc2c(N3CCN(C(=O)O)C[C@@H]3C(=O)O)c([N+](=O)[O-])c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c2nc1Cl.

What is the InChIKey of (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid?

The InChIKey is AGAIJIQONVSMRR-LJQANCHMSA-N. The full InChI is InChI=1S/C31H31ClFN7O8/c1-14(2)22-25(23(15(3)4)35-13-34-22)39-28-17(11-16(27(32)36-28)21-18(33)7-6-8-20(21)48-5)24(26(29(39)41)40(46)47)38-10-9-37(31(44)45)12-19(38)30(42)43/h6-8,11,13-15,19H,9-10,12H2,1-5H3,(H,42,43)(H,44,45)/t19-/m1/s1.

What are the key properties of (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid?

(3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid has a molecular weight of 684.08 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylic acid is sourced from PubChem (CID 175274609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).