[(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone

C17H23ClN2O3 — CID 124795503

IUPAC[(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone
SMILESCCN1CCO[C@H]2CN(C(=O)c3cc(OC)ccc3Cl)C[C@H]2C1
InChIInChI=1S/C17H23ClN2O3/c1-3-19-6-7-23-16-11-20(10-12(16)9-19)17(21)14-8-13(22-2)4-5-15(14)18/h4-5,8,12,16H,3,6-7,9-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyJBHXIMWLBVPSQZ-WBMJQRKESA-N
MW338.84 g/mol
LogP2.14
Rot. Bonds3

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

[(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone (PubChem CID 124795503) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is [(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone
PubChem CID124795503
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name[(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone
SMILESCCN1CCO[C@H]2CN(C(=O)c3cc(OC)ccc3Cl)C[C@H]2C1
InChIInChI=1S/C17H23ClN2O3/c1-3-19-6-7-23-16-11-20(10-12(16)9-19)17(21)14-8-13(22-2)4-5-15(14)18/h4-5,8,12,16H,3,6-7,9-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyJBHXIMWLBVPSQZ-WBMJQRKESA-N
XLogP2.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone?
The IUPAC name of [(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone (CID 124795503) is [(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone.
What is the SMILES notation for [(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone?
The canonical SMILES for [(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone is CCN1CCO[C@H]2CN(C(=O)c3cc(OC)ccc3Cl)C[C@H]2C1.
What is the InChIKey of [(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone?
The InChIKey is JBHXIMWLBVPSQZ-WBMJQRKESA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-3-19-6-7-23-16-11-20(10-12(16)9-19)17(21)14-8-13(22-2)4-5-15(14)18/h4-5,8,12,16H,3,6-7,9-11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of [(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone?
[(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone has a molecular weight of 338.84 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone is sourced from PubChem (CID 124795503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).