2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone

C23H24FNO2S — CID 59621324

IUPAC2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone
SMILESCO[C@H]1CC[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)SC[C@@H]2C1
InChIInChI=1S/C23H24FNO2S/c1-27-18-11-12-23(19-9-5-6-10-20(19)24)17(13-18)15-28-22(25-23)14-21(26)16-7-3-2-4-8-16/h2-10,17-18H,11-15H2,1H3/t17-,18-,23-/m0/s1
InChIKeyRPMSFGARBGYDHT-BSRJHKFKSA-N
MW397.52 g/mol
LogP5.25
Rot. Bonds5

About 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone

2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone (PubChem CID 59621324) has the molecular formula C23H24FNO2S and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone
PubChem CID59621324
Molecular FormulaC23H24FNO2S
Molecular Weight397.52 g/mol
Exact Mass397.15
IUPAC Name2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone
SMILESCO[C@H]1CC[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)SC[C@@H]2C1
InChIInChI=1S/C23H24FNO2S/c1-27-18-11-12-23(19-9-5-6-10-20(19)24)17(13-18)15-28-22(25-23)14-21(26)16-7-3-2-4-8-16/h2-10,17-18H,11-15H2,1H3/t17-,18-,23-/m0/s1
InChIKeyRPMSFGARBGYDHT-BSRJHKFKSA-N
XLogP5.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone with MolForge

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Related Compounds

N-[(4aR,6R)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]benzamide
CID 57827327
N-[(4aR,6S)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]benzamide
CID 57827689
N-[(4aR,6S)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]cyclohexatrienecarboxamide
CID 57827690
2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58405990
2-[(4aR,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58405997
2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406011
2-[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406111
2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406115
(+/-)-N-[(4aR*,6R*,8aS*)-8a-(2-Fluorophenyl)-6-methoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]thiazin-2-yl]benzamide
CID 59621240
2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621246
2-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621264
(+/-)-N-[(4aR*,6S*,8aS*)-8a-(2-Fluorophenyl)-6-methoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]thiazin-2-yl]benzamide
CID 59621295

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone (CID 59621324) is 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone is CO[C@H]1CC[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)SC[C@@H]2C1.
What is the InChIKey of 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone?
The InChIKey is RPMSFGARBGYDHT-BSRJHKFKSA-N. The full InChI is InChI=1S/C23H24FNO2S/c1-27-18-11-12-23(19-9-5-6-10-20(19)24)17(13-18)15-28-22(25-23)14-21(26)16-7-3-2-4-8-16/h2-10,17-18H,11-15H2,1H3/t17-,18-,23-/m0/s1.
What are the key properties of 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone?
2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone has a molecular weight of 397.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 59621324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).