2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide

C12H17F3N2O2S — CID 54493766

IUPAC2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide
SMILESC[C@@H]1CCCC2SCCC(NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C12H17F3N2O2S/c1-7-3-2-4-9-17(7)10(18)8(5-6-20-9)16-11(19)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,19)/t7-,8?,9?/m1/s1
InChIKeyXXQABIKIPHBBDY-AFPNSQJFSA-N
MW310.34 g/mol
LogP1.90
Rot. Bonds1

About 2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide

2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide (PubChem CID 54493766) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide
PubChem CID54493766
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide
SMILESC[C@@H]1CCCC2SCCC(NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C12H17F3N2O2S/c1-7-3-2-4-9-17(7)10(18)8(5-6-20-9)16-11(19)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,19)/t7-,8?,9?/m1/s1
InChIKeyXXQABIKIPHBBDY-AFPNSQJFSA-N
XLogP1.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide (CID 54493766) is 2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide is C[C@@H]1CCCC2SCCC(NC(=O)C(F)(F)F)C(=O)N21.
What is the InChIKey of 2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide?
The InChIKey is XXQABIKIPHBBDY-AFPNSQJFSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-7-3-2-4-9-17(7)10(18)8(5-6-20-9)16-11(19)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,19)/t7-,8?,9?/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide?
2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide has a molecular weight of 310.34 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide is sourced from PubChem (CID 54493766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).