(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C13H20N4O2 — CID 56775067

IUPAC(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]21
InChIInChI=1S/C13H20N4O2/c1-9(2)17-10-5-16(7-12-14-3-4-15-12)6-11(10)19-8-13(17)18/h3-4,9-11H,5-8H2,1-2H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyWPJSZGRCQBCVNY-MNOVXSKESA-N
MW264.33 g/mol
LogP0.23
Rot. Bonds3

About (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775067) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775067
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]21
InChIInChI=1S/C13H20N4O2/c1-9(2)17-10-5-16(7-12-14-3-4-15-12)6-11(10)19-8-13(17)18/h3-4,9-11H,5-8H2,1-2H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyWPJSZGRCQBCVNY-MNOVXSKESA-N
XLogP0.23
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775067) is (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(C)N1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is WPJSZGRCQBCVNY-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9(2)17-10-5-16(7-12-14-3-4-15-12)6-11(10)19-8-13(17)18/h3-4,9-11H,5-8H2,1-2H3,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 264.33 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).