methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate

C29H24F2N6O5 — CID 153472719

About methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate

methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate (PubChem CID 153472719) has the molecular formula C29H24F2N6O5 and a molecular weight of 574.54 g/mol. Its IUPAC name is methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
• PubChem CID: 153472719
• Molecular Formula: C29H24F2N6O5
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.18
• IUPAC Name: methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C(C(=O)OC)C1)c([N+](=O)[O-])c(=O)n2C
• InChI: InChI=1S/C29H24F2N6O5/c1-32-23-13-12-21-24(33-23)26(27(37(40)41)28(38)34(21)2)35-14-15-36(22(16-35)29(39)42-3)25(17-4-8-19(30)9-5-17)18-6-10-20(31)11-7-18/h4-13,22,25H,14-16H2,2-3H3
• InChIKey: URTBAMODNVTYDB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 115.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?

The IUPAC name of methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate (CID 153472719) is methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate.

What is the SMILES notation for methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?

The canonical SMILES for methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C(C(=O)OC)C1)c([N+](=O)[O-])c(=O)n2C.

What is the InChIKey of methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?

The InChIKey is URTBAMODNVTYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O5/c1-32-23-13-12-21-24(33-23)26(27(37(40)41)28(38)34(21)2)35-14-15-36(22(16-35)29(39)42-3)25(17-4-8-19(30)9-5-17)18-6-10-20(31)11-7-18/h4-13,22,25H,14-16H2,2-3H3.

What are the key properties of methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?

methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate has a molecular weight of 574.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate is sourced from PubChem (CID 153472719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).