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

C19H24N4O3 — CID 56775136

IUPAC(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C[C@@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3C2)cc1
InChIInChI=1S/C19H24N4O3/c1-21-8-7-20-18(21)12-23-16-10-22(11-17(16)26-13-19(23)24)9-14-3-5-15(25-2)6-4-14/h3-8,16-17H,9-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyHUHAGXIACOAGAE-SJORKVTESA-N
MW356.43 g/mol
LogP1.04
Rot. Bonds5

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

(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775136) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (4aR,7aS)-6-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775136
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C[C@@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3C2)cc1
InChIInChI=1S/C19H24N4O3/c1-21-8-7-20-18(21)12-23-16-10-22(11-17(16)26-13-19(23)24)9-14-3-5-15(25-2)6-4-14/h3-8,16-17H,9-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyHUHAGXIACOAGAE-SJORKVTESA-N
XLogP1.04
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775136) is (4aR,7aS)-6-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COc1ccc(CN2C[C@@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3C2)cc1.
What is the InChIKey of (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is HUHAGXIACOAGAE-SJORKVTESA-N. The full InChI is InChI=1S/C19H24N4O3/c1-21-8-7-20-18(21)12-23-16-10-22(11-17(16)26-13-19(23)24)9-14-3-5-15(25-2)6-4-14/h3-8,16-17H,9-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-[(4-methoxyphenyl)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 356.43 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(4-methoxyphenyl)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 56775136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).