4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C29H30FN7O2 — CID 152977173

About 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 152977173) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 152977173
• Molecular Formula: C29H30FN7O2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.24
• IUPAC Name: 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(c3ccc(F)cc3)c3nc(C4CC4)no3)C[C@@H]1C)cc(=O)n2C
• InChI: InChI=1S/C29H30FN7O2/c1-5-21-16-36(23-14-25(38)35(4)22-12-13-24(31-3)32-26(22)23)17(2)15-37(21)27(18-8-10-20(30)11-9-18)29-33-28(34-39-29)19-6-7-19/h8-14,17,19,21,27H,5-7,15-16H2,1-2,4H3/t17-,21+,27?/m0/s1
• InChIKey: UTQRMFLZMYXXNV-KYHHFEJDSA-N
• XLogP: 4.96
• TPSA: 84.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 152977173) is 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

What is the SMILES notation for 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The canonical SMILES for 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(c3ccc(F)cc3)c3nc(C4CC4)no3)C[C@@H]1C)cc(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The InChIKey is UTQRMFLZMYXXNV-KYHHFEJDSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-5-21-16-36(23-14-25(38)35(4)22-12-13-24(31-3)32-26(22)23)17(2)15-37(21)27(18-8-10-20(30)11-9-18)29-33-28(34-39-29)19-6-7-19/h8-14,17,19,21,27H,5-7,15-16H2,1-2,4H3/t17-,21+,27?/m0/s1.

What are the key properties of 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 527.60 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 152977173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).