[(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

C22H18F3NO3S — CID 10598887

IUPAC[(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc([C@H]2Sc3ccc(C(F)(F)F)cc3-n3cccc3[C@H]2OC(C)=O)cc1
InChIInChI=1S/C22H18F3NO3S/c1-13(27)29-20-17-4-3-11-26(17)18-12-15(22(23,24)25)7-10-19(18)30-21(20)14-5-8-16(28-2)9-6-14/h3-12,20-21H,1-2H3/t20-,21-/m1/s1
InChIKeyISVADJPRQJVZDO-NHCUHLMSSA-N
MW433.45 g/mol
LogP5.96
Rot. Bonds3

About [(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

[(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (PubChem CID 10598887) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is [(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.

Molecular Properties

Compound Name[(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
PubChem CID10598887
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name[(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc([C@H]2Sc3ccc(C(F)(F)F)cc3-n3cccc3[C@H]2OC(C)=O)cc1
InChIInChI=1S/C22H18F3NO3S/c1-13(27)29-20-17-4-3-11-26(17)18-12-15(22(23,24)25)7-10-19(18)30-21(20)14-5-8-16(28-2)9-6-14/h3-12,20-21H,1-2H3/t20-,21-/m1/s1
InChIKeyISVADJPRQJVZDO-NHCUHLMSSA-N
XLogP5.96
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The IUPAC name of [(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (CID 10598887) is [(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.
What is the SMILES notation for [(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The canonical SMILES for [(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is COc1ccc([C@H]2Sc3ccc(C(F)(F)F)cc3-n3cccc3[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The InChIKey is ISVADJPRQJVZDO-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c1-13(27)29-20-17-4-3-11-26(17)18-12-15(22(23,24)25)7-10-19(18)30-21(20)14-5-8-16(28-2)9-6-14/h3-12,20-21H,1-2H3/t20-,21-/m1/s1.
What are the key properties of [(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
[(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate has a molecular weight of 433.45 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-6-(4-methoxyphenyl)-2-(trifluoromethyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is sourced from PubChem (CID 10598887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).