6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine

C28H30Cl2F2N6O2 — CID 176924407

About 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine

6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine (PubChem CID 176924407) has the molecular formula C28H30Cl2F2N6O2 and a molecular weight of 591.49 g/mol. Its IUPAC name is 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine.

Molecular Properties

• Compound Name: 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine
• PubChem CID: 176924407
• Molecular Formula: C28H30Cl2F2N6O2
• Molecular Weight: 591.49 g/mol
• Exact Mass: 590.18
• IUPAC Name: 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine
• SMILES: FC(F)OCCCC1c2c(OC3CC4(C3)CN(c3nc(Cl)nnc3Cl)C4)ccnc2CCN1Cc1ccccc1
• InChI: InChI=1S/C28H30Cl2F2N6O2/c29-24-25(34-26(30)36-35-24)38-16-28(17-38)13-19(14-28)40-22-8-10-33-20-9-11-37(15-18-5-2-1-3-6-18)21(23(20)22)7-4-12-39-27(31)32/h1-3,5-6,8,10,19,21,27H,4,7,9,11-17H2
• InChIKey: JEJYEHDUYZSRGT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 76.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine?

The IUPAC name of 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine (CID 176924407) is 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine.

What is the SMILES notation for 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine?

The canonical SMILES for 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine is FC(F)OCCCC1c2c(OC3CC4(C3)CN(c3nc(Cl)nnc3Cl)C4)ccnc2CCN1Cc1ccccc1.

What is the InChIKey of 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine?

The InChIKey is JEJYEHDUYZSRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2F2N6O2/c29-24-25(34-26(30)36-35-24)38-16-28(17-38)13-19(14-28)40-22-8-10-33-20-9-11-37(15-18-5-2-1-3-6-18)21(23(20)22)7-4-12-39-27(31)32/h1-3,5-6,8,10,19,21,27H,4,7,9,11-17H2.

What are the key properties of 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine?

6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine has a molecular weight of 591.49 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-4-[[2-(3,6-dichloro-1,2,4-triazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]-5-[3-(difluoromethoxy)propyl]-7,8-dihydro-5H-1,6-naphthyridine is sourced from PubChem (CID 176924407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).