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

C17H25N3O2 — CID 97473991

IUPAC[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCCN1CCO[C@@H]2CN(C(=O)c3cc(C)nc(C)c3)C[C@@H]2C1
InChIInChI=1S/C17H25N3O2/c1-4-19-5-6-22-16-11-20(10-15(16)9-19)17(21)14-7-12(2)18-13(3)8-14/h7-8,15-16H,4-6,9-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyAUVCUDWEWJRLMA-JKSUJKDBSA-N
MW303.41 g/mol
LogP1.49
Rot. Bonds2

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

[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 97473991) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is [(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone
PubChem CID97473991
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCCN1CCO[C@@H]2CN(C(=O)c3cc(C)nc(C)c3)C[C@@H]2C1
InChIInChI=1S/C17H25N3O2/c1-4-19-5-6-22-16-11-20(10-15(16)9-19)17(21)14-7-12(2)18-13(3)8-14/h7-8,15-16H,4-6,9-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyAUVCUDWEWJRLMA-JKSUJKDBSA-N
XLogP1.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
[(1S,3aS,7aS)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 124819457
[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 97420442
[(5aR,8aR)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 124913687
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 72904462
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyridin-4-ylmethanone
CID 97420397
[(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 124912875
1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone
CID 97420193
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(furan-3-yl)methanone
CID 97420329
[(5aR,8aR)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
CID 124893675
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-4-yl)methanone
CID 97423131
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131696962

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The IUPAC name of [(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 97473991) is [(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone.
What is the SMILES notation for [(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The canonical SMILES for [(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone is CCN1CCO[C@@H]2CN(C(=O)c3cc(C)nc(C)c3)C[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The InChIKey is AUVCUDWEWJRLMA-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-4-19-5-6-22-16-11-20(10-15(16)9-19)17(21)14-7-12(2)18-13(3)8-14/h7-8,15-16H,4-6,9-11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of [(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 303.41 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 97473991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).