(4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C17H22N2O4 — CID 110139956

IUPAC(4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1oc2c(c1C(=O)N1C[C@@H]3OCC(=O)N(C)[C@H]3C1)CCCC2
InChIInChI=1S/C17H22N2O4/c1-10-16(11-5-3-4-6-13(11)23-10)17(21)19-7-12-14(8-19)22-9-15(20)18(12)2/h12,14H,3-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyXJIAQNAHJXNJAK-JSGCOSHPSA-N
MW318.37 g/mol
LogP1.15
Rot. Bonds1

About (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139956) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139956
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1oc2c(c1C(=O)N1C[C@@H]3OCC(=O)N(C)[C@H]3C1)CCCC2
InChIInChI=1S/C17H22N2O4/c1-10-16(11-5-3-4-6-13(11)23-10)17(21)19-7-12-14(8-19)22-9-15(20)18(12)2/h12,14H,3-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyXJIAQNAHJXNJAK-JSGCOSHPSA-N
XLogP1.15
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-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 (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139956) is (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cc1oc2c(c1C(=O)N1C[C@@H]3OCC(=O)N(C)[C@H]3C1)CCCC2.
What is the InChIKey of (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is XJIAQNAHJXNJAK-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10-16(11-5-3-4-6-13(11)23-10)17(21)19-7-12-14(8-19)22-9-15(20)18(12)2/h12,14H,3-9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 318.37 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).