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

C15H24N2O2 — CID 97420169

IUPAC[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)C3=CCCCC3)C[C@@H]2C1
InChIInChI=1S/C15H24N2O2/c1-16-7-8-19-14-11-17(10-13(14)9-16)15(18)12-5-3-2-4-6-12/h5,13-14H,2-4,6-11H2,1H3/t13-,14+/m0/s1
InChIKeyDMACNWJAKYWAAI-UONOGXRCSA-N
MW264.37 g/mol
LogP1.28
Rot. Bonds1

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

[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone (PubChem CID 97420169) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone.

Molecular Properties

Compound Name[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone
PubChem CID97420169
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)C3=CCCCC3)C[C@@H]2C1
InChIInChI=1S/C15H24N2O2/c1-16-7-8-19-14-11-17(10-13(14)9-16)15(18)12-5-3-2-4-6-12/h5,13-14H,2-4,6-11H2,1H3/t13-,14+/m0/s1
InChIKeyDMACNWJAKYWAAI-UONOGXRCSA-N
XLogP1.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone?
The IUPAC name of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone (CID 97420169) is [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone.
What is the SMILES notation for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone?
The canonical SMILES for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone is CN1CCO[C@@H]2CN(C(=O)C3=CCCCC3)C[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone?
The InChIKey is DMACNWJAKYWAAI-UONOGXRCSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-16-7-8-19-14-11-17(10-13(14)9-16)15(18)12-5-3-2-4-6-12/h5,13-14H,2-4,6-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone?
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone has a molecular weight of 264.37 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone is sourced from PubChem (CID 97420169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).