(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C15H24N4O2 — CID 56775144

IUPAC(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)CN1C[C@@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2C1
InChIInChI=1S/C15H24N4O2/c1-11(2)6-18-7-12-13(8-18)21-10-15(20)19(12)9-14-16-4-5-17(14)3/h4-5,11-13H,6-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyMCYOYMYJPONYAZ-OLZOCXBDSA-N
MW292.38 g/mol
LogP0.49
Rot. Bonds4

About (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775144) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775144
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)CN1C[C@@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2C1
InChIInChI=1S/C15H24N4O2/c1-11(2)6-18-7-12-13(8-18)21-10-15(20)19(12)9-14-16-4-5-17(14)3/h4-5,11-13H,6-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyMCYOYMYJPONYAZ-OLZOCXBDSA-N
XLogP0.49
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775144) is (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(C)CN1C[C@@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is MCYOYMYJPONYAZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-11(2)6-18-7-12-13(8-18)21-10-15(20)19(12)9-14-16-4-5-17(14)3/h4-5,11-13H,6-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 292.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).