(5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C21H24N6O2 — CID 154818259

IUPAC(5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCc1nc(N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)c2cnn(C)c2n1
InChIInChI=1S/C21H24N6O2/c1-14-23-20-16(10-22-25(20)2)21(24-14)26-12-17-18(13-26)29-9-8-19(28)27(17)11-15-6-4-3-5-7-15/h3-7,10,17-18H,8-9,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyAZPPCOXGGVUJQJ-ROUUACIJSA-N
MW392.46 g/mol
LogP1.68
Rot. Bonds3

About (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154818259) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154818259
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name(5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCc1nc(N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)c2cnn(C)c2n1
InChIInChI=1S/C21H24N6O2/c1-14-23-20-16(10-22-25(20)2)21(24-14)26-12-17-18(13-26)29-9-8-19(28)27(17)11-15-6-4-3-5-7-15/h3-7,10,17-18H,8-9,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyAZPPCOXGGVUJQJ-ROUUACIJSA-N
XLogP1.68
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one with MolForge

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Related Compounds

4-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,6-dimethylpyrazolo[5,4-d]pyrimidine
CID 139027454
ethyl 2-[(5aS,8aS)-5-benzyl-4-oxo-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-7-yl]pyridine-3-carboxylate
CID 154816842
(4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110131259
(5aS,8aS)-5-benzyl-7-(3-methylbut-2-enyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154820936
(5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568163
8a-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146043748
1,6-dimethyl-4-(3-pyrazol-1-ylazetidin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 126900211
(5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154823916
(5aS,8aS)-5-benzyl-7-(1H-pyrazole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155495238
(5aS,8aS)-5-benzyl-7-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154571757
(3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163305317
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56903299

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154818259) is (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is Cc1nc(N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)c2cnn(C)c2n1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is AZPPCOXGGVUJQJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-14-23-20-16(10-22-25(20)2)21(24-14)26-12-17-18(13-26)29-9-8-19(28)27(17)11-15-6-4-3-5-7-15/h3-7,10,17-18H,8-9,11-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 392.46 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154818259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).