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

C17H24N2O2 — CID 97403363

IUPAC[(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone
SMILESCC(C)N1C[C@@H]2CN(C(=O)c3ccccc3)CCO[C@@H]2C1
InChIInChI=1S/C17H24N2O2/c1-13(2)19-11-15-10-18(8-9-21-16(15)12-19)17(20)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyWCXYOZKCSVMQEF-JKSUJKDBSA-N
MW288.39 g/mol
LogP1.87
Rot. Bonds2

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

[(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone (PubChem CID 97403363) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone
PubChem CID97403363
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name[(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone
SMILESCC(C)N1C[C@@H]2CN(C(=O)c3ccccc3)CCO[C@@H]2C1
InChIInChI=1S/C17H24N2O2/c1-13(2)19-11-15-10-18(8-9-21-16(15)12-19)17(20)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyWCXYOZKCSVMQEF-JKSUJKDBSA-N
XLogP1.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone 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 [(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone?
The IUPAC name of [(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone (CID 97403363) is [(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone.
What is the SMILES notation for [(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone?
The canonical SMILES for [(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone is CC(C)N1C[C@@H]2CN(C(=O)c3ccccc3)CCO[C@@H]2C1.
What is the InChIKey of [(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone?
The InChIKey is WCXYOZKCSVMQEF-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(2)19-11-15-10-18(8-9-21-16(15)12-19)17(20)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone?
[(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone has a molecular weight of 288.39 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aS)-7-propan-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone is sourced from PubChem (CID 97403363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).