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

C16H19N5O2 — CID 56775042

IUPAC(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccccn1
InChIInChI=1S/C16H19N5O2/c22-16-11-23-14-9-20(10-15-18-5-6-19-15)8-13(14)21(16)7-12-3-1-2-4-17-12/h1-6,13-14H,7-11H2,(H,18,19)/t13-,14+/m1/s1
InChIKeyOSHOXSQLZNPGKE-KGLIPLIRSA-N
MW313.36 g/mol
LogP0.42
Rot. Bonds4

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

(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775042) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775042
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccccn1
InChIInChI=1S/C16H19N5O2/c22-16-11-23-14-9-20(10-15-18-5-6-19-15)8-13(14)21(16)7-12-3-1-2-4-17-12/h1-6,13-14H,7-11H2,(H,18,19)/t13-,14+/m1/s1
InChIKeyOSHOXSQLZNPGKE-KGLIPLIRSA-N
XLogP0.42
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-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)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775042) is (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccccn1.
What is the InChIKey of (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is OSHOXSQLZNPGKE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19N5O2/c22-16-11-23-14-9-20(10-15-18-5-6-19-15)8-13(14)21(16)7-12-3-1-2-4-17-12/h1-6,13-14H,7-11H2,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 313.36 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).