(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

C15H20F3N3O4S — CID 155829623

IUPAC(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC[C@H]3C(=O)NCCO[C@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-9-8-19-12(15-9)7-16-4-2-10-11(6-16)18-5-3-14-13(10)17;3-2(4,5)1(6)7/h8,10-11H,2-7H2,1H3,(H,14,17);(H,6,7)/t10-,11+;/m1./s1
InChIKeyWWLQMTZIJMOMQL-DHXVBOOMSA-N
MW395.40 g/mol
LogP1.42
Rot. Bonds2

About (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155829623) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155829623
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC[C@H]3C(=O)NCCO[C@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-9-8-19-12(15-9)7-16-4-2-10-11(6-16)18-5-3-14-13(10)17;3-2(4,5)1(6)7/h8,10-11H,2-7H2,1H3,(H,14,17);(H,6,7)/t10-,11+;/m1./s1
InChIKeyWWLQMTZIJMOMQL-DHXVBOOMSA-N
XLogP1.42
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (CID 155829623) is (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is Cc1csc(CN2CC[C@H]3C(=O)NCCO[C@H]3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is WWLQMTZIJMOMQL-DHXVBOOMSA-N. The full InChI is InChI=1S/C13H19N3O2S.C2HF3O2/c1-9-8-19-12(15-9)7-16-4-2-10-11(6-16)18-5-3-14-13(10)17;3-2(4,5)1(6)7/h8,10-11H,2-7H2,1H3,(H,14,17);(H,6,7)/t10-,11+;/m1./s1.
What are the key properties of (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 395.40 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).