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

C22H24N2O5 — CID 56775299

IUPAC(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C(=O)CO[C@H]3CN(C(=O)COc4ccccc4)C[C@H]32)cc1
InChIInChI=1S/C22H24N2O5/c1-27-17-9-7-16(8-10-17)11-24-19-12-23(13-20(19)29-15-22(24)26)21(25)14-28-18-5-3-2-4-6-18/h2-10,19-20H,11-15H2,1H3/t19-,20+/m1/s1
InChIKeyWYXJAMDWONAXPL-UXHICEINSA-N
MW396.44 g/mol
LogP1.71
Rot. Bonds6

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

(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775299) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775299
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C(=O)CO[C@H]3CN(C(=O)COc4ccccc4)C[C@H]32)cc1
InChIInChI=1S/C22H24N2O5/c1-27-17-9-7-16(8-10-17)11-24-19-12-23(13-20(19)29-15-22(24)26)21(25)14-28-18-5-3-2-4-6-18/h2-10,19-20H,11-15H2,1H3/t19-,20+/m1/s1
InChIKeyWYXJAMDWONAXPL-UXHICEINSA-N
XLogP1.71
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-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-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775299) is (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COc1ccc(CN2C(=O)CO[C@H]3CN(C(=O)COc4ccccc4)C[C@H]32)cc1.
What is the InChIKey of (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is WYXJAMDWONAXPL-UXHICEINSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-27-17-9-7-16(8-10-17)11-24-19-12-23(13-20(19)29-15-22(24)26)21(25)14-28-18-5-3-2-4-6-18/h2-10,19-20H,11-15H2,1H3/t19-,20+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 396.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(2-phenoxyacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).