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

C18H22N4O3 — CID 56775148

IUPAC(4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(Cc3ccccc3O)C[C@H]21
InChIInChI=1S/C18H22N4O3/c1-20-7-6-19-17(20)11-22-14-9-21(10-16(14)25-12-18(22)24)8-13-4-2-3-5-15(13)23/h2-7,14,16,23H,8-12H2,1H3/t14-,16+/m1/s1
InChIKeyHIBCMJPJXKSCMY-ZBFHGGJFSA-N
MW342.40 g/mol
LogP0.74
Rot. Bonds4

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

(4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775148) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775148
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(Cc3ccccc3O)C[C@H]21
InChIInChI=1S/C18H22N4O3/c1-20-7-6-19-17(20)11-22-14-9-21(10-16(14)25-12-18(22)24)8-13-4-2-3-5-15(13)23/h2-7,14,16,23H,8-12H2,1H3/t14-,16+/m1/s1
InChIKeyHIBCMJPJXKSCMY-ZBFHGGJFSA-N
XLogP0.74
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775372
(4aR,7aR)-4-benzyl-6-(1H-pyrazol-5-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110112078
(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119713
(4aR,7aR)-4-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110131278
N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide
CID 78150731
1-benzyl-3-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]urea
CID 78150707
(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25287164
2-[[2-[(1-methylimidazol-2-yl)methyl]imidazol-1-yl]methyl]phenol
CID 82560146
N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 78150737
(5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride
CID 155938921
6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 131650298
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775148) is (4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cn1ccnc1CN1C(=O)CO[C@H]2CN(Cc3ccccc3O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is HIBCMJPJXKSCMY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-20-7-6-19-17(20)11-22-14-9-21(10-16(14)25-12-18(22)24)8-13-4-2-3-5-15(13)23/h2-7,14,16,23H,8-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 342.40 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).