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

C11H16N4O2 — CID 56775105

IUPAC(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]21
InChIInChI=1S/C11H16N4O2/c1-14-8-4-15(6-10-12-2-3-13-10)5-9(8)17-7-11(14)16/h2-3,8-9H,4-7H2,1H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyONESKRQTGYEEPL-BDAKNGLRSA-N
MW236.27 g/mol
LogP-0.55
Rot. Bonds2

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

(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775105) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-methyl-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-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775105
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]21
InChIInChI=1S/C11H16N4O2/c1-14-8-4-15(6-10-12-2-3-13-10)5-9(8)17-7-11(14)16/h2-3,8-9H,4-7H2,1H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyONESKRQTGYEEPL-BDAKNGLRSA-N
XLogP-0.55
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.55
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-methyl-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-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775105) is (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-methyl-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-methyl-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-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=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-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is ONESKRQTGYEEPL-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-14-8-4-15(6-10-12-2-3-13-10)5-9(8)17-7-11(14)16/h2-3,8-9H,4-7H2,1H3,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 236.27 g/mol, XLogP of -0.55, 2 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-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).