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

C17H20N4O2 — CID 56774993

IUPAC(4aR,7aS)-4-benzyl-6-(1H-imidazol-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]2N1Cc1ccccc1
InChIInChI=1S/C17H20N4O2/c22-17-12-23-15-10-20(11-16-18-6-7-19-16)9-14(15)21(17)8-13-4-2-1-3-5-13/h1-7,14-15H,8-12H2,(H,18,19)/t14-,15+/m1/s1
InChIKeyJBYUWGOHKWGFHP-CABCVRRESA-N
MW312.37 g/mol
LogP1.02
Rot. Bonds4

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

(4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774993) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774993
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(4aR,7aS)-4-benzyl-6-(1H-imidazol-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]2N1Cc1ccccc1
InChIInChI=1S/C17H20N4O2/c22-17-12-23-15-10-20(11-16-18-6-7-19-16)9-14(15)21(17)8-13-4-2-1-3-5-13/h1-7,14-15H,8-12H2,(H,18,19)/t14-,15+/m1/s1
InChIKeyJBYUWGOHKWGFHP-CABCVRRESA-N
XLogP1.02
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775027
(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
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775142
4-benzyl-N-[3-(1H-imidazol-1-yl)propyl]-5-oxomorpholine-3-carboxamide
CID 56765965
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775061
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775141
2-ethoxy-N-[3-(2-phenyl-1H-imidazol-1-yl)propyl]acetamide
CID 71788990
N-[(1-benzylimidazol-2-yl)methyl]-3-ethylmorpholine-4-carboxamide
CID 71867713
4-benzyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholine-3-carboxamide
CID 71877755
4-benzyl-N-(2-imidazol-1-ylethyl)-5-oxomorpholine-3-carboxamide
CID 71877952
N-benzyl-1-[(6S)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methanamine
CID 75367320
N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379091

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774993) is (4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-benzyl-6-(1H-imidazol-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]2N1Cc1ccccc1.
What is the InChIKey of (4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is JBYUWGOHKWGFHP-CABCVRRESA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17-12-23-15-10-20(11-16-18-6-7-19-16)9-14(15)21(17)8-13-4-2-1-3-5-13/h1-7,14-15H,8-12H2,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 312.37 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).