[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone

C16H20N6O2 — CID 131680394

IUPAC[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1
InChIInChI=1S/C16H20N6O2/c1-20-13(3-6-19-20)15(23)22-10-12-9-21(7-8-24-14(12)11-22)16-17-4-2-5-18-16/h2-6,12,14H,7-11H2,1H3/t12-,14+/m0/s1
InChIKeyLLIFMXLGKOWZRP-GXTWGEPZSA-N
MW328.38 g/mol
LogP0.19
Rot. Bonds2

About [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone

[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 131680394) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID131680394
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1
InChIInChI=1S/C16H20N6O2/c1-20-13(3-6-19-20)15(23)22-10-12-9-21(7-8-24-14(12)11-22)16-17-4-2-5-18-16/h2-6,12,14H,7-11H2,1H3/t12-,14+/m0/s1
InChIKeyLLIFMXLGKOWZRP-GXTWGEPZSA-N
XLogP0.19
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865270
[(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone
CID 97409985
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone
CID 133135825
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869362
[(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone
CID 98779007
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone
CID 131687580
pyrazin-2-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131657026
[2-(1-aminoethyl)morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 81485227
(3R)-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917576
[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 166615372
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-4-yl)methanone
CID 97423131
N'-hydroxy-4-(2-methylpyrazole-3-carbonyl)morpholine-2-carboximidamide
CID 79680892

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone (CID 131680394) is [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is LLIFMXLGKOWZRP-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-20-13(3-6-19-20)15(23)22-10-12-9-21(7-8-24-14(12)11-22)16-17-4-2-5-18-16/h2-6,12,14H,7-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone?
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 328.38 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 131680394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).