tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H30FN5O6 — CID 162372676

IUPACtert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc(-c2nnco2)ccc1-c1ccc(O[C@H]2C[C@@H]3CC[C@H]([C@H]2F)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C26H30FN5O6/c1-26(2,3)38-25(33)32-16-6-9-19(32)23(27)21(12-16)37-22-10-8-18(29-30-22)17-7-5-15(24-31-28-13-35-24)11-20(17)36-14-34-4/h5,7-8,10-11,13,16,19,21,23H,6,9,12,14H2,1-4H3/t16-,19+,21-,23+/m0/s1
InChIKeyMULVWXYJIIKVRV-DTPUHQDNSA-N
MW527.55 g/mol
LogP4.43
Rot. Bonds7

About tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 162372676) has the molecular formula C26H30FN5O6 and a molecular weight of 527.55 g/mol. Its IUPAC name is tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID162372676
Molecular FormulaC26H30FN5O6
Molecular Weight527.55 g/mol
Exact Mass527.22
IUPAC Nametert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc(-c2nnco2)ccc1-c1ccc(O[C@H]2C[C@@H]3CC[C@H]([C@H]2F)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C26H30FN5O6/c1-26(2,3)38-25(33)32-16-6-9-19(32)23(27)21(12-16)37-22-10-8-18(29-30-22)17-7-5-15(24-31-28-13-35-24)11-20(17)36-14-34-4/h5,7-8,10-11,13,16,19,21,23H,6,9,12,14H2,1-4H3/t16-,19+,21-,23+/m0/s1
InChIKeyMULVWXYJIIKVRV-DTPUHQDNSA-N
XLogP4.43
TPSA121.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 162372676) is tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2nnco2)ccc1-c1ccc(O[C@H]2C[C@@H]3CC[C@H]([C@H]2F)N3C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MULVWXYJIIKVRV-DTPUHQDNSA-N. The full InChI is InChI=1S/C26H30FN5O6/c1-26(2,3)38-25(33)32-16-6-9-19(32)23(27)21(12-16)37-22-10-8-18(29-30-22)17-7-5-15(24-31-28-13-35-24)11-20(17)36-14-34-4/h5,7-8,10-11,13,16,19,21,23H,6,9,12,14H2,1-4H3/t16-,19+,21-,23+/m0/s1.
What are the key properties of tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 527.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 162372676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).