tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H36FN3O7S — CID 123976806

IUPACtert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2(CF)c3cc(N)ccc3OCCC2S(=O)(=O)C1(C)C
InChIInChI=1S/C25H36FN3O7S/c1-22(2,3)35-20(30)29(21(31)36-23(4,5)6)19-24(7,8)37(32,33)18-11-12-34-17-10-9-15(27)13-16(17)25(18,14-26)28-19/h9-10,13,18H,11-12,14,27H2,1-8H3
InChIKeyNDJPBQMYPVTUCD-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.36
Rot. Bonds1

About tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 123976806) has the molecular formula C25H36FN3O7S and a molecular weight of 541.64 g/mol. Its IUPAC name is tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID123976806
Molecular FormulaC25H36FN3O7S
Molecular Weight541.64 g/mol
Exact Mass541.23
IUPAC Nametert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2(CF)c3cc(N)ccc3OCCC2S(=O)(=O)C1(C)C
InChIInChI=1S/C25H36FN3O7S/c1-22(2,3)35-20(30)29(21(31)36-23(4,5)6)19-24(7,8)37(32,33)18-11-12-34-17-10-9-15(27)13-16(17)25(18,14-26)28-19/h9-10,13,18H,11-12,14,27H2,1-8H3
InChIKeyNDJPBQMYPVTUCD-UHFFFAOYSA-N
XLogP4.36
TPSA137.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90301298
tert-butyl N-[(11bR)-10-amino-4a-fluoro-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate
CID 131735335
(4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90308662
tert-butyl N-[(4aR,11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzothiepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86728138
tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59250441
tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126693221
tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142379413
2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone
CID 157134801
tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate
CID 90307375
tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate
CID 121264063
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
2-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(3,5-difluoro-2-pyridinyl)ethanone
CID 157476956

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 123976806) is tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2(CF)c3cc(N)ccc3OCCC2S(=O)(=O)C1(C)C.
What is the InChIKey of tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is NDJPBQMYPVTUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O7S/c1-22(2,3)35-20(30)29(21(31)36-23(4,5)6)19-24(7,8)37(32,33)18-11-12-34-17-10-9-15(27)13-16(17)25(18,14-26)28-19/h9-10,13,18H,11-12,14,27H2,1-8H3.
What are the key properties of tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 541.64 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 123976806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).