(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C19H25F6N3O7S — CID 155852650

IUPAC(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCCS(=O)(=O)N1CC[C@@H]2OCCN(Cc3ccncc3)[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.2C2HF3O2/c1-2-22(19,20)18-8-5-15-14(12-18)17(9-10-21-15)11-13-3-6-16-7-4-13;2*3-2(4,5)1(6)7/h3-4,6-7,14-15H,2,5,8-12H2,1H3;2*(H,6,7)/t14-,15-;;/m0../s1
InChIKeyRMDGEEVFDHDWCK-WVFPUEBHSA-N
MW553.48 g/mol
LogP1.97
Rot. Bonds4

About (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852650) has the molecular formula C19H25F6N3O7S and a molecular weight of 553.48 g/mol. Its IUPAC name is (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852650
Molecular FormulaC19H25F6N3O7S
Molecular Weight553.48 g/mol
Exact Mass553.13
IUPAC Name(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCCS(=O)(=O)N1CC[C@@H]2OCCN(Cc3ccncc3)[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.2C2HF3O2/c1-2-22(19,20)18-8-5-15-14(12-18)17(9-10-21-15)11-13-3-6-16-7-4-13;2*3-2(4,5)1(6)7/h3-4,6-7,14-15H,2,5,8-12H2,1H3;2*(H,6,7)/t14-,15-;;/m0../s1
InChIKeyRMDGEEVFDHDWCK-WVFPUEBHSA-N
XLogP1.97
TPSA137.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895691
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
(4aR,7aS)-6-(pyridin-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tetrakis(2,2,2-trifluoroacetic acid)
CID 127023960
(4aR,7aS)-4-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171692536
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 98894876
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 131685934
5-(furan-3-ylmethyl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155854612
5-[(1-methylpyrazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842038
1-[(4aR,8aR)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
CID 124795101
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689
(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 98896817

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155852650) is (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)N1CC[C@@H]2OCCN(Cc3ccncc3)[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RMDGEEVFDHDWCK-WVFPUEBHSA-N. The full InChI is InChI=1S/C15H23N3O3S.2C2HF3O2/c1-2-22(19,20)18-8-5-15-14(12-18)17(9-10-21-15)11-13-3-6-16-7-4-13;2*3-2(4,5)1(6)7/h3-4,6-7,14-15H,2,5,8-12H2,1H3;2*(H,6,7)/t14-,15-;;/m0../s1.
What are the key properties of (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.48 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).