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

C13H20N4O4S — CID 97420268

IUPAC[(5aR,8aS)-4-methylsulfonyl-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(S(C)(=O)=O)CCO[C@@H]2C1
InChIInChI=1S/C13H20N4O4S/c1-15-11(3-4-14-15)13(18)16-7-10-8-17(22(2,19)20)5-6-21-12(10)9-16/h3-4,10,12H,5-9H2,1-2H3/t10-,12-/m1/s1
InChIKeyRFIFNSGVHRGFJS-ZYHUDNBSSA-N
MW328.39 g/mol
LogP-0.85
Rot. Bonds2

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

[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 97420268) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is [(5aR,8aS)-4-methylsulfonyl-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[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID97420268
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name[(5aR,8aS)-4-methylsulfonyl-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(S(C)(=O)=O)CCO[C@@H]2C1
InChIInChI=1S/C13H20N4O4S/c1-15-11(3-4-14-15)13(18)16-7-10-8-17(22(2,19)20)5-6-21-12(10)9-16/h3-4,10,12H,5-9H2,1-2H3/t10-,12-/m1/s1
InChIKeyRFIFNSGVHRGFJS-ZYHUDNBSSA-N
XLogP-0.85
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5aR,8aS)-4-methylsulfonyl-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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Frequently Asked Questions

What is the IUPAC name of [(5aR,8aS)-4-methylsulfonyl-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 [(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone (CID 97420268) is [(5aR,8aS)-4-methylsulfonyl-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 [(5aR,8aS)-4-methylsulfonyl-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 [(5aR,8aS)-4-methylsulfonyl-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(S(C)(=O)=O)CCO[C@@H]2C1.
What is the InChIKey of [(5aR,8aS)-4-methylsulfonyl-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 RFIFNSGVHRGFJS-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-15-11(3-4-14-15)13(18)16-7-10-8-17(22(2,19)20)5-6-21-12(10)9-16/h3-4,10,12H,5-9H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of [(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone?
[(5aR,8aS)-4-methylsulfonyl-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 328.39 g/mol, XLogP of -0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aS)-4-methylsulfonyl-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 97420268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).