tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C20H20Cl2FN5O2 — CID 166052190

About tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166052190) has the molecular formula C20H20Cl2FN5O2 and a molecular weight of 452.32 g/mol. Its IUPAC name is tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166052190
• Molecular Formula: C20H20Cl2FN5O2
• Molecular Weight: 452.32 g/mol
• Exact Mass: 451.10
• IUPAC Name: tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: [C-]#[N+]c1c(Cl)nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c12
• InChI: InChI=1S/C20H20Cl2FN5O2/c1-20(2,3)30-19(29)28-10-5-6-11(28)9-27(8-10)18-12-7-25-16(21)14(23)13(12)15(24-4)17(22)26-18/h7,10-11H,5-6,8-9H2,1-3H3
• InChIKey: VFHFOHCJHSFOLE-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 62.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.32
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166052190) is tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is [C-]#[N+]c1c(Cl)nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c12.

What is the InChIKey of tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is VFHFOHCJHSFOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN5O2/c1-20(2,3)30-19(29)28-10-5-6-11(28)9-27(8-10)18-12-7-25-16(21)14(23)13(12)15(24-4)17(22)26-18/h7,10-11H,5-6,8-9H2,1-3H3.

What are the key properties of tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 452.32 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166052190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).