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

C19H22N4O4 — CID 56775334

IUPAC(4aR,7aS)-6-(4-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3C2)cc1
InChIInChI=1S/C19H22N4O4/c1-21-8-7-20-17(21)11-23-15-9-22(10-16(15)27-12-18(23)24)19(25)13-3-5-14(26-2)6-4-13/h3-8,15-16H,9-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyXZISDLNYOAYAKS-CVEARBPZSA-N
MW370.41 g/mol
LogP0.68
Rot. Bonds4

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

(4aR,7aS)-6-(4-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775334) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4aR,7aS)-6-(4-methoxybenzoyl)-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-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775334
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(4aR,7aS)-6-(4-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3C2)cc1
InChIInChI=1S/C19H22N4O4/c1-21-8-7-20-17(21)11-23-15-9-22(10-16(15)27-12-18(23)24)19(25)13-3-5-14(26-2)6-4-13/h3-8,15-16H,9-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyXZISDLNYOAYAKS-CVEARBPZSA-N
XLogP0.68
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(4-methoxybenzoyl)-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-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775334) is (4aR,7aS)-6-(4-methoxybenzoyl)-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-methoxybenzoyl)-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-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COc1ccc(C(=O)N2C[C@@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3C2)cc1.
What is the InChIKey of (4aR,7aS)-6-(4-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is XZISDLNYOAYAKS-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-21-8-7-20-17(21)11-23-15-9-22(10-16(15)27-12-18(23)24)19(25)13-3-5-14(26-2)6-4-13/h3-8,15-16H,9-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-6-(4-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(4-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 370.41 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(4-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).