(4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C18H26F6N4O6 — CID 155838161

IUPAC(4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2.2C2HF3O2/c1-16-8-12(7-15-16)9-17-10-13-14(11-17)20-6-4-18(13)3-5-19-2;2*3-2(4,5)1(6)7/h7-8,13-14H,3-6,9-11H2,1-2H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyOVPOVUSDBGNLFJ-BQFBZIMZSA-N
MW508.42 g/mol
LogP1.22
Rot. Bonds5

About (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838161) has the molecular formula C18H26F6N4O6 and a molecular weight of 508.42 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838161
Molecular FormulaC18H26F6N4O6
Molecular Weight508.42 g/mol
Exact Mass508.18
IUPAC Name(4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2.2C2HF3O2/c1-16-8-12(7-15-16)9-17-10-13-14(11-17)20-6-4-18(13)3-5-19-2;2*3-2(4,5)1(6)7/h7-8,13-14H,3-6,9-11H2,1-2H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyOVPOVUSDBGNLFJ-BQFBZIMZSA-N
XLogP1.22
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155838161) is (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OVPOVUSDBGNLFJ-BQFBZIMZSA-N. The full InChI is InChI=1S/C14H24N4O2.2C2HF3O2/c1-16-8-12(7-15-16)9-17-10-13-14(11-17)20-6-4-18(13)3-5-19-2;2*3-2(4,5)1(6)7/h7-8,13-14H,3-6,9-11H2,1-2H3;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 508.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).