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

C20H28FN3O5S — CID 131735335

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(N)ccc3OCCC2(F)S(=O)(=O)C1(C)C
InChIInChI=1S/C20H28FN3O5S/c1-17(2,3)29-16(25)23-15-18(4,5)30(26,27)20(21)9-10-28-14-8-7-12(22)11-13(14)19(20,6)24-15/h7-8,11H,9-10,22H2,1-6H3,(H,23,24,25)/t19-,20?/m1/s1
InChIKeyPVEHLUQBPVEIAR-FIWHBWSRSA-N
MW441.53 g/mol
LogP3.06
Rot. Bonds

About 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

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 (PubChem CID 131735335) has the molecular formula C20H28FN3O5S and a molecular weight of 441.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID131735335
Molecular FormulaC20H28FN3O5S
Molecular Weight441.53 g/mol
Exact Mass441.17
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(N)ccc3OCCC2(F)S(=O)(=O)C1(C)C
InChIInChI=1S/C20H28FN3O5S/c1-17(2,3)29-16(25)23-15-18(4,5)30(26,27)20(21)9-10-28-14-8-7-12(22)11-13(14)19(20,6)24-15/h7-8,11H,9-10,22H2,1-6H3,(H,23,24,25)/t19-,20?/m1/s1
InChIKeyPVEHLUQBPVEIAR-FIWHBWSRSA-N
XLogP3.06
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
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
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 66665357
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-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
CID 122535441
4,4-difluoro-2,3-dihydrochromen-6-amine
CID 83853743
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-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 89431952
tert-butyl N-[(4aR,7aR)-4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201651

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(N)ccc3OCCC2(F)S(=O)(=O)C1(C)C.
What is the InChIKey of 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?
The InChIKey is PVEHLUQBPVEIAR-FIWHBWSRSA-N. The full InChI is InChI=1S/C20H28FN3O5S/c1-17(2,3)29-16(25)23-15-18(4,5)30(26,27)20(21)9-10-28-14-8-7-12(22)11-13(14)19(20,6)24-15/h7-8,11H,9-10,22H2,1-6H3,(H,23,24,25)/t19-,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 441.53 g/mol, XLogP of 3.06, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131735335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).