tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H37FN6O6 — CID 157021449

IUPACtert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc2cc(C(=O)N(C)C)oc2cc1-c1cnc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C29H37FN6O6/c1-29(2,3)42-28(38)36-17-8-9-20(36)25(30)21(12-17)35(6)27-31-14-19(32-33-27)18-13-22-16(10-23(18)40-15-39-7)11-24(41-22)26(37)34(4)5/h10-11,13-14,17,20-21,25H,8-9,12,15H2,1-7H3/t17-,20+,21-,25+/m1/s1
InChIKeyKLXHLVJIPVEFCP-XCAMGBOJSA-N
MW584.65 g/mol
LogP4.28
Rot. Bonds7

About tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 157021449) has the molecular formula C29H37FN6O6 and a molecular weight of 584.65 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID157021449
Molecular FormulaC29H37FN6O6
Molecular Weight584.65 g/mol
Exact Mass584.28
IUPAC Nametert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc2cc(C(=O)N(C)C)oc2cc1-c1cnc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C29H37FN6O6/c1-29(2,3)42-28(38)36-17-8-9-20(36)25(30)21(12-17)35(6)27-31-14-19(32-33-27)18-13-22-16(10-23(18)40-15-39-7)11-24(41-22)26(37)34(4)5/h10-11,13-14,17,20-21,25H,8-9,12,15H2,1-7H3/t17-,20+,21-,25+/m1/s1
InChIKeyKLXHLVJIPVEFCP-XCAMGBOJSA-N
XLogP4.28
TPSA123.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.28
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 (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-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 (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 157021449) is tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc2cc(C(=O)N(C)C)oc2cc1-c1cnc(N(C)[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 (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KLXHLVJIPVEFCP-XCAMGBOJSA-N. The full InChI is InChI=1S/C29H37FN6O6/c1-29(2,3)42-28(38)36-17-8-9-20(36)25(30)21(12-17)35(6)27-31-14-19(32-33-27)18-13-22-16(10-23(18)40-15-39-7)11-24(41-22)26(37)34(4)5/h10-11,13-14,17,20-21,25H,8-9,12,15H2,1-7H3/t17-,20+,21-,25+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 584.65 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 157021449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).