1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one

C23H26F3NO5S — CID 18665610

IUPAC1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one
SMILESCCC(=O)C[C@@]1(CC(F)(F)F)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@H](c2ccccc2)N1
InChIInChI=1S/C23H26F3NO5S/c1-4-16(28)12-22(13-23(24,25)26)14-33(29,30)20-11-19(32-3)18(31-2)10-17(20)21(27-22)15-8-6-5-7-9-15/h5-11,21,27H,4,12-14H2,1-3H3/t21-,22+/m0/s1
InChIKeyQVTDJGXDTUWWAO-FCHUYYIVSA-N
MW485.52 g/mol
LogP4.23
Rot. Bonds7

About 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one

1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one (PubChem CID 18665610) has the molecular formula C23H26F3NO5S and a molecular weight of 485.52 g/mol. Its IUPAC name is 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one.

Molecular Properties

Compound Name1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one
PubChem CID18665610
Molecular FormulaC23H26F3NO5S
Molecular Weight485.52 g/mol
Exact Mass485.15
IUPAC Name1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one
SMILESCCC(=O)C[C@@]1(CC(F)(F)F)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@H](c2ccccc2)N1
InChIInChI=1S/C23H26F3NO5S/c1-4-16(28)12-22(13-23(24,25)26)14-33(29,30)20-11-19(32-3)18(31-2)10-17(20)21(27-22)15-8-6-5-7-9-15/h5-11,21,27H,4,12-14H2,1-3H3/t21-,22+/m0/s1
InChIKeyQVTDJGXDTUWWAO-FCHUYYIVSA-N
XLogP4.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one?
The IUPAC name of 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one (CID 18665610) is 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one.
What is the SMILES notation for 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one?
The canonical SMILES for 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one is CCC(=O)C[C@@]1(CC(F)(F)F)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@H](c2ccccc2)N1.
What is the InChIKey of 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one?
The InChIKey is QVTDJGXDTUWWAO-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H26F3NO5S/c1-4-16(28)12-22(13-23(24,25)26)14-33(29,30)20-11-19(32-3)18(31-2)10-17(20)21(27-22)15-8-6-5-7-9-15/h5-11,21,27H,4,12-14H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one?
1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one has a molecular weight of 485.52 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one is sourced from PubChem (CID 18665610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).