[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F3N3O5S — CID 155841130

IUPAC[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cocn1)N1C[C@@H]2CN(Cc3ccsc3)CCO[C@@H]2C1
InChIInChI=1S/C16H19N3O3S.C2HF3O2/c20-16(14-9-21-11-17-14)19-7-13-6-18(2-3-22-15(13)8-19)5-12-1-4-23-10-12;3-2(4,5)1(6)7/h1,4,9-11,13,15H,2-3,5-8H2;(H,6,7)/t13-,15+;/m0./s1
InChIKeyBCVLXKSDDAIKCL-NQQJLSKUSA-N
MW447.44 g/mol
LogP2.34
Rot. Bonds3

About [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155841130) has the molecular formula C18H20F3N3O5S and a molecular weight of 447.44 g/mol. Its IUPAC name is [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155841130
Molecular FormulaC18H20F3N3O5S
Molecular Weight447.44 g/mol
Exact Mass447.11
IUPAC Name[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cocn1)N1C[C@@H]2CN(Cc3ccsc3)CCO[C@@H]2C1
InChIInChI=1S/C16H19N3O3S.C2HF3O2/c20-16(14-9-21-11-17-14)19-7-13-6-18(2-3-22-15(13)8-19)5-12-1-4-23-10-12;3-2(4,5)1(6)7/h1,4,9-11,13,15H,2-3,5-8H2;(H,6,7)/t13-,15+;/m0./s1
InChIKeyBCVLXKSDDAIKCL-NQQJLSKUSA-N
XLogP2.34
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid
CID 155847573
[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 97420442
[(5aR,8aR)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 124913687
1-[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
CID 97420456
1-[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 124792444
1-[(5aS,8aS)-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 97420350
[(5aR,8aS)-7-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023266
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155854559
5-(pyridin-2-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155829161
(5aS,8aS)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97475501
1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849345
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131696962

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155841130) is [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cocn1)N1C[C@@H]2CN(Cc3ccsc3)CCO[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BCVLXKSDDAIKCL-NQQJLSKUSA-N. The full InChI is InChI=1S/C16H19N3O3S.C2HF3O2/c20-16(14-9-21-11-17-14)19-7-13-6-18(2-3-22-15(13)8-19)5-12-1-4-23-10-12;3-2(4,5)1(6)7/h1,4,9-11,13,15H,2-3,5-8H2;(H,6,7)/t13-,15+;/m0./s1.
What are the key properties of [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 447.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).