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

C14H24N4O — CID 125186867

IUPAC(4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)N1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@@H]21
InChIInChI=1S/C14H24N4O/c1-11(2)18-4-5-19-14-10-17(9-13(14)18)8-12-6-15-16(3)7-12/h6-7,11,13-14H,4-5,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyBIIMUCZFKZGESG-KBPBESRZSA-N
MW264.37 g/mol
LogP0.71
Rot. Bonds3

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

(4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 125186867) has the molecular formula C14H24N4O and a molecular weight of 264.37 g/mol. Its IUPAC name is (4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID125186867
Molecular FormulaC14H24N4O
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name(4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)N1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@@H]21
InChIInChI=1S/C14H24N4O/c1-11(2)18-4-5-19-14-10-17(9-13(14)18)8-12-6-15-16(3)7-12/h6-7,11,13-14H,4-5,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyBIIMUCZFKZGESG-KBPBESRZSA-N
XLogP0.71
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 125186867) is (4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CC(C)N1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is BIIMUCZFKZGESG-KBPBESRZSA-N. The full InChI is InChI=1S/C14H24N4O/c1-11(2)18-4-5-19-14-10-17(9-13(14)18)8-12-6-15-16(3)7-12/h6-7,11,13-14H,4-5,8-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 264.37 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 125186867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).