[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid

C16H23F3N4O4 — CID 155839951

IUPAC[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCO[C@H]2CCN(C(=O)c3nccn3C)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.C2HF3O2/c1-3-17-8-9-20-12-4-6-18(10-11(12)17)14(19)13-15-5-7-16(13)2;3-2(4,5)1(6)7/h5,7,11-12H,3-4,6,8-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1
InChIKeyIBYNFKYYRMIZKJ-FXMYHANSSA-N
MW392.38 g/mol
LogP0.99
Rot. Bonds2

About [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid

[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155839951) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155839951
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Name[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCO[C@H]2CCN(C(=O)c3nccn3C)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.C2HF3O2/c1-3-17-8-9-20-12-4-6-18(10-11(12)17)14(19)13-15-5-7-16(13)2;3-2(4,5)1(6)7/h5,7,11-12H,3-4,6,8-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1
InChIKeyIBYNFKYYRMIZKJ-FXMYHANSSA-N
XLogP0.99
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(4aR,8aR)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone
CID 124813592
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98895616
(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742793
4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155855425
[2-(1-aminoethyl)morpholin-4-yl]-(1-methylimidazol-2-yl)methanone
CID 113284997
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylfuran-2-yl)methanone
CID 98894959
[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837757
[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844409
[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98897595
(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
(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128974482
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 114960513

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155839951) is [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is CCN1CCO[C@H]2CCN(C(=O)c3nccn3C)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IBYNFKYYRMIZKJ-FXMYHANSSA-N. The full InChI is InChI=1S/C14H22N4O2.C2HF3O2/c1-3-17-8-9-20-12-4-6-18(10-11(12)17)14(19)13-15-5-7-16(13)2;3-2(4,5)1(6)7/h5,7,11-12H,3-4,6,8-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1.
What are the key properties of [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 392.38 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).