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

C18H26F6N4O5 — CID 155853969

IUPAC(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCO[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/C14H24N4O.2C2HF3O2/c1-11(2)18-4-5-19-14-10-17(9-13(14)18)8-12-6-15-16(3)7-12;2*3-2(4,5)1(6)7/h6-7,11,13-14H,4-5,8-10H2,1-3H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyGPGZRZXUBVLKLS-BQFBZIMZSA-N
MW492.42 g/mol
LogP1.98
Rot. Bonds3

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

(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853969) has the molecular formula C18H26F6N4O5 and a molecular weight of 492.42 g/mol. Its IUPAC name is (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-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)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853969
Molecular FormulaC18H26F6N4O5
Molecular Weight492.42 g/mol
Exact Mass492.18
IUPAC Name(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCO[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/C14H24N4O.2C2HF3O2/c1-11(2)18-4-5-19-14-10-17(9-13(14)18)8-12-6-15-16(3)7-12;2*3-2(4,5)1(6)7/h6-7,11,13-14H,4-5,8-10H2,1-3H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyGPGZRZXUBVLKLS-BQFBZIMZSA-N
XLogP1.98
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-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)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155853969) is (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-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)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-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)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CCO[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)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GPGZRZXUBVLKLS-BQFBZIMZSA-N. The full InChI is InChI=1S/C14H24N4O.2C2HF3O2/c1-11(2)18-4-5-19-14-10-17(9-13(14)18)8-12-6-15-16(3)7-12;2*3-2(4,5)1(6)7/h6-7,11,13-14H,4-5,8-10H2,1-3H3;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 492.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).