(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid

C16H25F3N4O5S — CID 171695408

IUPAC(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCCN1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-3-17-6-7-21-13-9-18(5-4-12(13)8-17)22(19,20)14-10-16(2)11-15-14;3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeySUAKKJDXNKRTGO-OJERSXHUSA-N
MW442.46 g/mol
LogP0.78
Rot. Bonds3

About (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid

(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 171695408) has the molecular formula C16H25F3N4O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID171695408
Molecular FormulaC16H25F3N4O5S
Molecular Weight442.46 g/mol
Exact Mass442.15
IUPAC Name(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCCN1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-3-17-6-7-21-13-9-18(5-4-12(13)8-17)22(19,20)14-10-16(2)11-15-14;3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeySUAKKJDXNKRTGO-OJERSXHUSA-N
XLogP0.78
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 171693225
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
4-(1-ethylimidazol-4-yl)sulfonylmorpholine-2-carboxylic acid
CID 79372670
2-(chloromethyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine
CID 81211759
(5aR,9aS)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171695773
4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155863197
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 62689062
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155856754
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 155828544
1-[(5aR,9aS)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(1-methylpyrazol-3-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155866838
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80673248

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 171695408) is (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is CCN1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is SUAKKJDXNKRTGO-OJERSXHUSA-N. The full InChI is InChI=1S/C14H24N4O3S.C2HF3O2/c1-3-17-6-7-21-13-9-18(5-4-12(13)8-17)22(19,20)14-10-16(2)11-15-14;3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3;(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 442.46 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).