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

C18H25F3N4O5 — CID 155851579

IUPAC[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-18-5-4-17-15(18)16(21)20-10-13-14(11-20)23-8-6-19(13)9-12-3-2-7-22-12;3-2(4,5)1(6)7/h4-5,12-14H,2-3,6-11H2,1H3;(H,6,7)/t12?,13-,14+;/m1./s1
InChIKeyUNSXRZXYMNYCHE-XGNHNWJLSA-N
MW434.42 g/mol
LogP0.76
Rot. Bonds3

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

[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155851579) has the molecular formula C18H25F3N4O5 and a molecular weight of 434.42 g/mol. Its IUPAC name is [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155851579
Molecular FormulaC18H25F3N4O5
Molecular Weight434.42 g/mol
Exact Mass434.18
IUPAC Name[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-18-5-4-17-15(18)16(21)20-10-13-14(11-20)23-8-6-19(13)9-12-3-2-7-22-12;3-2(4,5)1(6)7/h4-5,12-14H,2-3,6-11H2,1H3;(H,6,7)/t12?,13-,14+;/m1./s1
InChIKeyUNSXRZXYMNYCHE-XGNHNWJLSA-N
XLogP0.76
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

{4-[(2S)-4,4-difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]piperidino}(1-methyl-1H-imidazol-2-yl)methanone
CID 124051134
N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021620
N-[[(1R,3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021794
N-[[(1R,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021939
(3R,3aS,7aR)-N,N-diethyl-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022530
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022532
(4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022784
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023137
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 110108486
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 110108503
[4-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 124051023
1-[4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 137949040

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155851579) is [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is Cn1ccnc1C(=O)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UNSXRZXYMNYCHE-XGNHNWJLSA-N. The full InChI is InChI=1S/C16H24N4O3.C2HF3O2/c1-18-5-4-17-15(18)16(21)20-10-13-14(11-20)23-8-6-19(13)9-12-3-2-7-22-12;3-2(4,5)1(6)7/h4-5,12-14H,2-3,6-11H2,1H3;(H,6,7)/t12?,13-,14+;/m1./s1.
What are the key properties of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.42 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).