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

C22H27F3N4O3 — CID 155826350

IUPAC(4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(CN2C[C@@H]3OCCN(c4cnccn4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O.C2HF3O2/c1-15(2)17-5-3-16(4-6-17)12-23-13-18-19(14-23)25-10-9-24(18)20-11-21-7-8-22-20;3-2(4,5)1(6)7/h3-8,11,15,18-19H,9-10,12-14H2,1-2H3;(H,6,7)/t18-,19+;/m1./s1
InChIKeyRKDKWWCYYOWEOG-VOMIJIAVSA-N
MW452.48 g/mol
LogP3.32
Rot. Bonds4

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

(4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155826350) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is (4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155826350
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name(4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(CN2C[C@@H]3OCCN(c4cnccn4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O.C2HF3O2/c1-15(2)17-5-3-16(4-6-17)12-23-13-18-19(14-23)25-10-9-24(18)20-11-21-7-8-22-20;3-2(4,5)1(6)7/h3-8,11,15,18-19H,9-10,12-14H2,1-2H3;(H,6,7)/t18-,19+;/m1./s1
InChIKeyRKDKWWCYYOWEOG-VOMIJIAVSA-N
XLogP3.32
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4aR,7aS)-4-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171692536
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693317
(4aS,7aS)-6-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 155877615
(4aR,7aS)-6-(pyridin-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tetrakis(2,2,2-trifluoroacetic acid)
CID 127023960
(4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171695865
(4aR,7aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022981
(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,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
(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021612
[(4aS,7aS)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone
CID 155877847
(4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155839398
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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155826350) is (4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is CC(C)c1ccc(CN2C[C@@H]3OCCN(c4cnccn4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is RKDKWWCYYOWEOG-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H26N4O.C2HF3O2/c1-15(2)17-5-3-16(4-6-17)12-23-13-18-19(14-23)25-10-9-24(18)20-11-21-7-8-22-20;3-2(4,5)1(6)7/h3-8,11,15,18-19H,9-10,12-14H2,1-2H3;(H,6,7)/t18-,19+;/m1./s1.
What are the key properties of (4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 452.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(4-propan-2-ylphenyl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).