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

C21H24F3N3O4S — CID 155854707

IUPAC1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1CCC2OCCN(c3cccnc3)C2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2S.C2HF3O2/c23-19(12-15-5-11-25-14-15)21-7-3-17-18(4-8-21)24-10-9-22(17)16-2-1-6-20-13-16;3-2(4,5)1(6)7/h1-2,5-6,11,13-14,17-18H,3-4,7-10,12H2;(H,6,7)
InChIKeyHDUREZYRGWXVHH-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.22
Rot. Bonds3

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

1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155854707) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155854707
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1CCC2OCCN(c3cccnc3)C2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2S.C2HF3O2/c23-19(12-15-5-11-25-14-15)21-7-3-17-18(4-8-21)24-10-9-22(17)16-2-1-6-20-13-16;3-2(4,5)1(6)7/h1-2,5-6,11,13-14,17-18H,3-4,7-10,12H2;(H,6,7)
InChIKeyHDUREZYRGWXVHH-UHFFFAOYSA-N
XLogP3.22
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155854918
1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone
CID 110128586
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
1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 26321904
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
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
(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835033
1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone
CID 97399423
1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 171697264
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 121200714
1-(2-pyridin-4-ylmorpholin-4-yl)-2-thiophen-3-ylethanone
CID 110102530
(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155842967

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 155854707) is 1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccsc1)N1CCC2OCCN(c3cccnc3)C2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HDUREZYRGWXVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S.C2HF3O2/c23-19(12-15-5-11-25-14-15)21-7-3-17-18(4-8-21)24-10-9-22(17)16-2-1-6-20-13-16;3-2(4,5)1(6)7/h1-2,5-6,11,13-14,17-18H,3-4,7-10,12H2;(H,6,7).
What are the key properties of 1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 471.50 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).