tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

C18H25F3N4O7S2 — CID 86657082

IUPACtert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(N3CCS(=O)(=O)CC3)nc(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C18H25F3N4O7S2/c1-17(2,3)31-16(26)25-6-4-12-13(5-7-25)22-15(24-8-10-33(27,28)11-9-24)23-14(12)32-34(29,30)18(19,20)21/h4-11H2,1-3H3
InChIKeyRPWVXAHXTGJYQG-UHFFFAOYSA-N
MW530.55 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 86657082) has the molecular formula C18H25F3N4O7S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID86657082
Molecular FormulaC18H25F3N4O7S2
Molecular Weight530.55 g/mol
Exact Mass530.11
IUPAC Nametert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(N3CCS(=O)(=O)CC3)nc(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C18H25F3N4O7S2/c1-17(2,3)31-16(26)25-6-4-12-13(5-7-25)22-15(24-8-10-33(27,28)11-9-24)23-14(12)32-34(29,30)18(19,20)21/h4-11H2,1-3H3
InChIKeyRPWVXAHXTGJYQG-UHFFFAOYSA-N
XLogP1.28
TPSA136.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid
CID 150332733
tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 89260936
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate
CID 139388580
tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 59312365
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxylic acid
CID 53302298
tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 130449715
tert-butyl 2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46261777
1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid
CID 67979315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 86657082) is tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(N3CCS(=O)(=O)CC3)nc(OS(=O)(=O)C(F)(F)F)c2CC1.
What is the InChIKey of tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is RPWVXAHXTGJYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O7S2/c1-17(2,3)31-16(26)25-6-4-12-13(5-7-25)22-15(24-8-10-33(27,28)11-9-24)23-14(12)32-34(29,30)18(19,20)21/h4-11H2,1-3H3.
What are the key properties of tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 530.55 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 86657082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).