tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C28H36FN5O5 — CID 176661875

IUPACtert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCOc1cc2nc(C)oc2cc1-c1ccc(N(C)[C@@H]2C[C@H]3CCC[C@@H]([C@@H]2F)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C28H36FN5O5/c1-16-30-20-14-23(37-15-36-6)18(13-24(20)38-16)19-10-11-25(32-31-19)33(5)22-12-17-8-7-9-21(26(22)29)34(17)27(35)39-28(2,3)4/h10-11,13-14,17,21-22,26H,7-9,12,15H2,1-6H3/t17-,21+,22-,26+/m1/s1
InChIKeyHKYYCMNYYGRWDU-PEGZGNFISA-N
MW541.62 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 176661875) has the molecular formula C28H36FN5O5 and a molecular weight of 541.62 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID176661875
Molecular FormulaC28H36FN5O5
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Nametert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCOc1cc2nc(C)oc2cc1-c1ccc(N(C)[C@@H]2C[C@H]3CCC[C@@H]([C@@H]2F)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C28H36FN5O5/c1-16-30-20-14-23(37-15-36-6)18(13-24(20)38-16)19-10-11-25(32-31-19)33(5)22-12-17-8-7-9-21(26(22)29)34(17)27(35)39-28(2,3)4/h10-11,13-14,17,21-22,26H,7-9,12,15H2,1-6H3/t17-,21+,22-,26+/m1/s1
InChIKeyHKYYCMNYYGRWDU-PEGZGNFISA-N
XLogP5.28
TPSA103.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 176661875) is tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is COCOc1cc2nc(C)oc2cc1-c1ccc(N(C)[C@@H]2C[C@H]3CCC[C@@H]([C@@H]2F)N3C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HKYYCMNYYGRWDU-PEGZGNFISA-N. The full InChI is InChI=1S/C28H36FN5O5/c1-16-30-20-14-23(37-15-36-6)18(13-24(20)38-16)19-10-11-25(32-31-19)33(5)22-12-17-8-7-9-21(26(22)29)34(17)27(35)39-28(2,3)4/h10-11,13-14,17,21-22,26H,7-9,12,15H2,1-6H3/t17-,21+,22-,26+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 541.62 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 176661875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).