tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate

C23H25BrFN3O3S — CID 142421310

IUPACtert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate
SMILESCOc1ncc(Br)c2c1C[C@@]1(c3ccccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@H]1C2
InChIInChI=1S/C23H25BrFN3O3S/c1-22(2,3)31-21(29)27-20-28-23(16-7-5-6-8-18(16)25)10-15-14(9-13(23)12-32-20)17(24)11-26-19(15)30-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,27,28,29)/t13-,23-/m1/s1
InChIKeyBJTNGZDEPRXBOK-JCQPUDPBSA-N
MW522.44 g/mol
LogP5.23
Rot. Bonds2

About tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate

tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate (PubChem CID 142421310) has the molecular formula C23H25BrFN3O3S and a molecular weight of 522.44 g/mol. Its IUPAC name is tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate
PubChem CID142421310
Molecular FormulaC23H25BrFN3O3S
Molecular Weight522.44 g/mol
Exact Mass521.08
IUPAC Nametert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate
SMILESCOc1ncc(Br)c2c1C[C@@]1(c3ccccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@H]1C2
InChIInChI=1S/C23H25BrFN3O3S/c1-22(2,3)31-21(29)27-20-28-23(16-7-5-6-8-18(16)25)10-15-14(9-13(23)12-32-20)17(24)11-26-19(15)30-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,27,28,29)/t13-,23-/m1/s1
InChIKeyBJTNGZDEPRXBOK-JCQPUDPBSA-N
XLogP5.23
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate with MolForge

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Related Compounds

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-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 70259116
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-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
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-[(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-[(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,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467
tert-butyl N-[(6S)-8a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 70228021
tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 158165593
[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate
CID 76550590

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate (CID 142421310) is tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate is COc1ncc(Br)c2c1C[C@@]1(c3ccccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@H]1C2.
What is the InChIKey of tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate?
The InChIKey is BJTNGZDEPRXBOK-JCQPUDPBSA-N. The full InChI is InChI=1S/C23H25BrFN3O3S/c1-22(2,3)31-21(29)27-20-28-23(16-7-5-6-8-18(16)25)10-15-14(9-13(23)12-32-20)17(24)11-26-19(15)30-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,27,28,29)/t13-,23-/m1/s1.
What are the key properties of tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate?
tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate has a molecular weight of 522.44 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate is sourced from PubChem (CID 142421310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).