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

C20H24F3N3O4 — CID 155835703

IUPAC4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c19-10-14-3-5-15(6-4-14)21-12-17-18(13-21)23-9-7-20(17)11-16-2-1-8-22-16;3-2(4,5)1(6)7/h3-6,16-18H,1-2,7-9,11-13H2;(H,6,7)/t16?,17-,18+;/m1./s1
InChIKeyYFCLOQCBSGVQAZ-SIDHBHHCSA-N
MW427.42 g/mol
LogP2.26
Rot. Bonds3

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

4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155835703) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID155835703
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c19-10-14-3-5-15(6-4-14)21-12-17-18(13-21)23-9-7-20(17)11-16-2-1-8-22-16;3-2(4,5)1(6)7/h3-6,16-18H,1-2,7-9,11-13H2;(H,6,7)/t16?,17-,18+;/m1./s1
InChIKeyYFCLOQCBSGVQAZ-SIDHBHHCSA-N
XLogP2.26
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;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

[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155857161
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 155845262
4-(oxolan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 84583277
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone
CID 131656710
4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 127022890
4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile
CID 133362920
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 133136872
4-(oxan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 71940074
4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146071292
1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 19439069
4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114217515
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone
CID 131640062

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 155835703) is 4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(N2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is YFCLOQCBSGVQAZ-SIDHBHHCSA-N. The full InChI is InChI=1S/C18H23N3O2.C2HF3O2/c19-10-14-3-5-15(6-4-14)21-12-17-18(13-21)23-9-7-20(17)11-16-2-1-8-22-16;3-2(4,5)1(6)7/h3-6,16-18H,1-2,7-9,11-13H2;(H,6,7)/t16?,17-,18+;/m1./s1.
What are the key properties of 4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 427.42 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).