4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)

C25H28F9N3O7S — CID 155833072

IUPAC4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOC3CCN(Cc4cccs4)CCC32)c1
InChIInChI=1S/C19H25N3OS.3C2HF3O2/c1-3-16(13-20-7-1)14-22-10-11-23-19-6-9-21(8-5-18(19)22)15-17-4-2-12-24-17;3*3-2(4,5)1(6)7/h1-4,7,12-13,18-19H,5-6,8-11,14-15H2;3*(H,6,7)
InChIKeyAEPQYCZLFWZSSK-UHFFFAOYSA-N
MW685.56 g/mol
LogP4.91
Rot. Bonds4

About 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)

4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155833072) has the molecular formula C25H28F9N3O7S and a molecular weight of 685.56 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155833072
Molecular FormulaC25H28F9N3O7S
Molecular Weight685.56 g/mol
Exact Mass685.15
IUPAC Name4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOC3CCN(Cc4cccs4)CCC32)c1
InChIInChI=1S/C19H25N3OS.3C2HF3O2/c1-3-16(13-20-7-1)14-22-10-11-23-19-6-9-21(8-5-18(19)22)15-17-4-2-12-24-17;3*3-2(4,5)1(6)7/h1-4,7,12-13,18-19H,5-6,8-11,14-15H2;3*(H,6,7)
InChIKeyAEPQYCZLFWZSSK-UHFFFAOYSA-N
XLogP4.91
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.56
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171689933
(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
[(4aR,9aR)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
CID 98778952
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
[(4aS,8aS)-6-(thiophen-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98895268
(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 171685971
(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171695859
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693317
(3aR,6S,7aR)-N-methyl-4-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171696944
1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
CID 97362588
N,N-dimethyl-2-[7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanamine
CID 131660761
(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

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) (CID 155833072) is 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOC3CCN(Cc4cccs4)CCC32)c1.
What is the InChIKey of 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is AEPQYCZLFWZSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.3C2HF3O2/c1-3-16(13-20-7-1)14-22-10-11-23-19-6-9-21(8-5-18(19)22)15-17-4-2-12-24-17;3*3-2(4,5)1(6)7/h1-4,7,12-13,18-19H,5-6,8-11,14-15H2;3*(H,6,7).
What are the key properties of 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)?
4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.56 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).