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

C15H17N5O4 — CID 56775339

IUPAC(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)c3ccno3)C[C@H]21
InChIInChI=1S/C15H17N5O4/c1-18-5-4-16-13(18)8-20-10-6-19(7-12(10)23-9-14(20)21)15(22)11-2-3-17-24-11/h2-5,10,12H,6-9H2,1H3/t10-,12+/m1/s1
InChIKeyDXLOYSJLBGSOAF-PWSUYJOCSA-N
MW331.33 g/mol
LogP-0.34
Rot. Bonds3

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

(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775339) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-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-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775339
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)c3ccno3)C[C@H]21
InChIInChI=1S/C15H17N5O4/c1-18-5-4-16-13(18)8-20-10-6-19(7-12(10)23-9-14(20)21)15(22)11-2-3-17-24-11/h2-5,10,12H,6-9H2,1H3/t10-,12+/m1/s1
InChIKeyDXLOYSJLBGSOAF-PWSUYJOCSA-N
XLogP-0.34
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-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-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775339) is (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-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-(1,2-oxazole-5-carbonyl)-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-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)c3ccno3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is DXLOYSJLBGSOAF-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-18-5-4-16-13(18)8-20-10-6-19(7-12(10)23-9-14(20)21)15(22)11-2-3-17-24-11/h2-5,10,12H,6-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 331.33 g/mol, XLogP of -0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(1,2-oxazole-5-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).