methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate

C28H28F2N4O5 — CID 130282736

About methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate

methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate (PubChem CID 130282736) has the molecular formula C28H28F2N4O5 and a molecular weight of 538.55 g/mol. Its IUPAC name is methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate
• PubChem CID: 130282736
• Molecular Formula: C28H28F2N4O5
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.20
• IUPAC Name: methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate
• SMILES: COC(=O)c1ccc(N2C3C[C@@H](OCc4c(-c5ccccc5OC(F)F)noc4C4CC4)C[C@@H]4CCC342)nn1
• InChI: InChI=1S/C28H28F2N4O5/c1-36-26(35)20-8-9-23(32-31-20)34-22-13-17(12-16-10-11-28(16,22)34)37-14-19-24(33-39-25(19)15-6-7-15)18-4-2-3-5-21(18)38-27(29)30/h2-5,8-9,15-17,22,27H,6-7,10-14H2,1H3/t16-,17-,22?,28?,34?/m0/s1
• InChIKey: FYAZCMSGUTWMBU-XPPUPZKISA-N
• XLogP: 5.11
• TPSA: 99.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate?

The IUPAC name of methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate (CID 130282736) is methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate.

What is the SMILES notation for methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate?

The canonical SMILES for methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate is COC(=O)c1ccc(N2C3C[C@@H](OCc4c(-c5ccccc5OC(F)F)noc4C4CC4)C[C@@H]4CCC342)nn1.

What is the InChIKey of methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate?

The InChIKey is FYAZCMSGUTWMBU-XPPUPZKISA-N. The full InChI is InChI=1S/C28H28F2N4O5/c1-36-26(35)20-8-9-23(32-31-20)34-22-13-17(12-16-10-11-28(16,22)34)37-14-19-24(33-39-25(19)15-6-7-15)18-4-2-3-5-21(18)38-27(29)30/h2-5,8-9,15-17,22,27H,6-7,10-14H2,1H3/t16-,17-,22?,28?,34?/m0/s1.

What are the key properties of methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate?

methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 130282736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).