(4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one

C10H17FN2OS — CID 121353435

IUPAC(4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
SMILESN[C@H]1CCS[C@H]2CCC[C@@H](CF)N2C1=O
InChIInChI=1S/C10H17FN2OS/c11-6-7-2-1-3-9-13(7)10(14)8(12)4-5-15-9/h7-9H,1-6,12H2/t7-,8-,9-/m0/s1
InChIKeyOEZDAEQEWNDCER-CIUDSAMLSA-N
MW232.32 g/mol
LogP1.13
Rot. Bonds1

About (4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one

(4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one (PubChem CID 121353435) has the molecular formula C10H17FN2OS and a molecular weight of 232.32 g/mol. Its IUPAC name is (4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one.

Molecular Properties

Compound Name(4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
PubChem CID121353435
Molecular FormulaC10H17FN2OS
Molecular Weight232.32 g/mol
Exact Mass232.10
IUPAC Name(4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
SMILESN[C@H]1CCS[C@H]2CCC[C@@H](CF)N2C1=O
InChIInChI=1S/C10H17FN2OS/c11-6-7-2-1-3-9-13(7)10(14)8(12)4-5-15-9/h7-9H,1-6,12H2/t7-,8-,9-/m0/s1
InChIKeyOEZDAEQEWNDCER-CIUDSAMLSA-N
XLogP1.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(4-Cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
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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
(4S,7R,10aS)-4-Amino-7-(trifluoromethyl)hexahydro-2H-pyrido[2,1-b][1,3]thiazepin-5(7H)-one
CID 68292507
(4S,8R,10aS)-4-Amino-8-(trifluoromethyl)hexahydro-2H-pyrido[2,1-b][1,3]thiazepin-5(7H)-one
CID 68292539
(10aS)-4-amino-7-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
CID 68292852
4-Amino-7-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
CID 68292853
4-Amino-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
CID 68309857
(8R)-4-amino-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
CID 68311196
(7R,10aS)-4-amino-7-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
CID 68311229
(4S,8S,10aS)-4-amino-8-(trifluoromethyl)hexahydro-2H-pyrido[2,1-b][1,3]thiazepin-5(7H)-one
CID 86706221
(4S,7R,10aS)-4-amino-7-ethylhexahydro-2H-pyrido[2,1-b][1,3]thiazepin-5(7H)-one trifluoroacetate
CID 86706236

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one?
The IUPAC name of (4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one (CID 121353435) is (4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one.
What is the SMILES notation for (4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one?
The canonical SMILES for (4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one is N[C@H]1CCS[C@H]2CCC[C@@H](CF)N2C1=O.
What is the InChIKey of (4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one?
The InChIKey is OEZDAEQEWNDCER-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H17FN2OS/c11-6-7-2-1-3-9-13(7)10(14)8(12)4-5-15-9/h7-9H,1-6,12H2/t7-,8-,9-/m0/s1.
What are the key properties of (4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one?
(4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one has a molecular weight of 232.32 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one is sourced from PubChem (CID 121353435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).