[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C18H23F3N2O4S — CID 155841548

IUPAC[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCO[C@@H]2CN(C(=O)c3cccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c1-2-6-17-8-9-20-14-12-18(7-5-13(14)11-17)16(19)15-4-3-10-21-15;3-2(4,5)1(6)7/h2-4,10,13-14H,1,5-9,11-12H2;(H,6,7)/t13-,14-;/m1./s1
InChIKeyUJAKALXEMVFCBP-DTPOWOMPSA-N
MW420.45 g/mol
LogP2.73
Rot. Bonds3

About [(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155841548) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is [(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155841548
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Name[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCO[C@@H]2CN(C(=O)c3cccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c1-2-6-17-8-9-20-14-12-18(7-5-13(14)11-17)16(19)15-4-3-10-21-15;3-2(4,5)1(6)7/h2-4,10,13-14H,1,5-9,11-12H2;(H,6,7)/t13-,14-;/m1./s1
InChIKeyUJAKALXEMVFCBP-DTPOWOMPSA-N
XLogP2.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155854121
(5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125256649
1-[(5aS,9aR)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone
CID 124808175
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696715
[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131684006
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023077
(3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131688385
(3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155828187
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155845201
2-[4-(thiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 66421346
[(5aR,8aS)-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155854087
1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
CID 124789899

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155841548) is [(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is C=CCN1CCO[C@@H]2CN(C(=O)c3cccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UJAKALXEMVFCBP-DTPOWOMPSA-N. The full InChI is InChI=1S/C16H22N2O2S.C2HF3O2/c1-2-6-17-8-9-20-14-12-18(7-5-13(14)11-17)16(19)15-4-3-10-21-15;3-2(4,5)1(6)7/h2-4,10,13-14H,1,5-9,11-12H2;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of [(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.45 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).