tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate

C18H23BrN2O3S — CID 71084823

IUPACtert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(Br)ccc3OCC[C@@H]2CS1
InChIInChI=1S/C18H23BrN2O3S/c1-17(2,3)24-16(22)20-15-21-18(4)11(10-25-15)7-8-23-14-6-5-12(19)9-13(14)18/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21,22)/t11-,18+/m1/s1
InChIKeyJUTMOLVIAFHWJK-ZMZPIMSZSA-N
MW427.36 g/mol
LogP4.69
Rot. Bonds

About tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate (PubChem CID 71084823) has the molecular formula C18H23BrN2O3S and a molecular weight of 427.36 g/mol. Its IUPAC name is tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate
PubChem CID71084823
Molecular FormulaC18H23BrN2O3S
Molecular Weight427.36 g/mol
Exact Mass426.06
IUPAC Nametert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(Br)ccc3OCC[C@@H]2CS1
InChIInChI=1S/C18H23BrN2O3S/c1-17(2,3)24-16(22)20-15-21-18(4)11(10-25-15)7-8-23-14-6-5-12(19)9-13(14)18/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21,22)/t11-,18+/m1/s1
InChIKeyJUTMOLVIAFHWJK-ZMZPIMSZSA-N
XLogP4.69
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 135137348
tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate
CID 86658495
tert-butyl N-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281168
tert-butyl N-[(4aR,8aS)-8a-(2-methyl-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 58406050
tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
CID 122535445
tert-butyl N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
CID 137450252
tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281222
tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 67476465
tert-butyl N-[(4aR)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70260502
tert-butyl N-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687
tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 67477674
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate (CID 71084823) is tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(Br)ccc3OCC[C@@H]2CS1.
What is the InChIKey of tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate?
The InChIKey is JUTMOLVIAFHWJK-ZMZPIMSZSA-N. The full InChI is InChI=1S/C18H23BrN2O3S/c1-17(2,3)24-16(22)20-15-21-18(4)11(10-25-15)7-8-23-14-6-5-12(19)9-13(14)18/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21,22)/t11-,18+/m1/s1.
What are the key properties of tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 427.36 g/mol, XLogP of 4.69, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 71084823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).