1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

C16H21F3N4O5 — CID 155847807

IUPAC1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@@H]2OCCN(c3ccc(C)nn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O3.C2HF3O2/c1-10-3-4-13(16-15-10)18-5-6-21-12-8-17(7-11(12)18)14(19)9-20-2;3-2(4,5)1(6)7/h3-4,11-12H,5-9H2,1-2H3;(H,6,7)/t11-,12+;/m1./s1
InChIKeyZMQBXWYAEITXTN-LYCTWNKOSA-N
MW406.36 g/mol
LogP0.48
Rot. Bonds3

About 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847807) has the molecular formula C16H21F3N4O5 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155847807
Molecular FormulaC16H21F3N4O5
Molecular Weight406.36 g/mol
Exact Mass406.15
IUPAC Name1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@@H]2OCCN(c3ccc(C)nn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O3.C2HF3O2/c1-10-3-4-13(16-15-10)18-5-6-21-12-8-17(7-11(12)18)14(19)9-20-2;3-2(4,5)1(6)7/h3-4,11-12H,5-9H2,1-2H3;(H,6,7)/t11-,12+;/m1./s1
InChIKeyZMQBXWYAEITXTN-LYCTWNKOSA-N
XLogP0.48
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4aS,7aS)-N,N-dimethyl-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 125219870
[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 97377509
[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrrol-2-yl)methanone
CID 97377504
[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97377503
1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 171694381
1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155828783
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97402861
(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377499
(4aR,7aR)-6-(ethoxymethyl)-4-(6-methylpyridazin-3-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133142696
(3aR,5R,7aR)-N,N-dimethyl-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155859375
(5aR,9aS)-8-(6-methylpyridazin-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155838827
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023077

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 155847807) is 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1C[C@@H]2OCCN(c3ccc(C)nn3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZMQBXWYAEITXTN-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H20N4O3.C2HF3O2/c1-10-3-4-13(16-15-10)18-5-6-21-12-8-17(7-11(12)18)14(19)9-20-2;3-2(4,5)1(6)7/h3-4,11-12H,5-9H2,1-2H3;(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 406.36 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).