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

C14H17Cl2N3O2 — CID 131689292

IUPAC[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4,6-dichloro-3-pyridinyl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)c3cnc(Cl)cc3Cl)C[C@@H]2C1
InChIInChI=1S/C14H17Cl2N3O2/c1-18-2-3-21-12-8-19(7-9(12)6-18)14(20)10-5-17-13(16)4-11(10)15/h4-5,9,12H,2-3,6-8H2,1H3/t9-,12+/m0/s1
InChIKeyFKVQXLGJPBAZAQ-JOYOIKCWSA-N
MW330.22 g/mol
LogP1.79
Rot. Bonds1

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

[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4,6-dichloro-3-pyridinyl)methanone (PubChem CID 131689292) has the molecular formula C14H17Cl2N3O2 and a molecular weight of 330.22 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]-(4,6-dichloro-3-pyridinyl)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]-(4,6-dichloro-3-pyridinyl)methanone
PubChem CID131689292
Molecular FormulaC14H17Cl2N3O2
Molecular Weight330.22 g/mol
Exact Mass329.07
IUPAC Name[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4,6-dichloro-3-pyridinyl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)c3cnc(Cl)cc3Cl)C[C@@H]2C1
InChIInChI=1S/C14H17Cl2N3O2/c1-18-2-3-21-12-8-19(7-9(12)6-18)14(20)10-5-17-13(16)4-11(10)15/h4-5,9,12H,2-3,6-8H2,1H3/t9-,12+/m0/s1
InChIKeyFKVQXLGJPBAZAQ-JOYOIKCWSA-N
XLogP1.79
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-(4,6-dichloro-3-pyridinyl)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]-(4,6-dichloro-3-pyridinyl)methanone (CID 131689292) is [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4,6-dichloro-3-pyridinyl)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]-(4,6-dichloro-3-pyridinyl)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]-(4,6-dichloro-3-pyridinyl)methanone is CN1CCO[C@@H]2CN(C(=O)c3cnc(Cl)cc3Cl)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]-(4,6-dichloro-3-pyridinyl)methanone?
The InChIKey is FKVQXLGJPBAZAQ-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2/c1-18-2-3-21-12-8-19(7-9(12)6-18)14(20)10-5-17-13(16)4-11(10)15/h4-5,9,12H,2-3,6-8H2,1H3/t9-,12+/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]-(4,6-dichloro-3-pyridinyl)methanone?
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4,6-dichloro-3-pyridinyl)methanone has a molecular weight of 330.22 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(4,6-dichloro-3-pyridinyl)methanone is sourced from PubChem (CID 131689292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).