1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone

C18H26N2O3 — CID 124831033

IUPAC1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone
SMILESCCN1CCO[C@H]2CN(C(=O)COc3ccccc3)CC[C@H]2C1
InChIInChI=1S/C18H26N2O3/c1-2-19-10-11-22-17-13-20(9-8-15(17)12-19)18(21)14-23-16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3/t15-,17-/m0/s1
InChIKeyLKSHSWBGPPBFBV-RDJZCZTQSA-N
MW318.42 g/mol
LogP1.63
Rot. Bonds4

About 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone

1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone (PubChem CID 124831033) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone
PubChem CID124831033
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone
SMILESCCN1CCO[C@H]2CN(C(=O)COc3ccccc3)CC[C@H]2C1
InChIInChI=1S/C18H26N2O3/c1-2-19-10-11-22-17-13-20(9-8-15(17)12-19)18(21)14-23-16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3/t15-,17-/m0/s1
InChIKeyLKSHSWBGPPBFBV-RDJZCZTQSA-N
XLogP1.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone with MolForge

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Related Compounds

1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone
CID 97486949
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
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
2-[4-(2-phenoxyacetyl)morpholin-2-yl]acetic acid
CID 66421533
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-methylphenoxy)ethanone
CID 124818591
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 754225
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
CID 124789899
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
2-(4-ethylphenoxy)-1-[(3S)-3-phenoxypyrrolidin-1-yl]ethanone
CID 159433651

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone (CID 124831033) is 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone is CCN1CCO[C@H]2CN(C(=O)COc3ccccc3)CC[C@H]2C1.
What is the InChIKey of 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone?
The InChIKey is LKSHSWBGPPBFBV-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-19-10-11-22-17-13-20(9-8-15(17)12-19)18(21)14-23-16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3/t15-,17-/m0/s1.
What are the key properties of 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone?
1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone has a molecular weight of 318.42 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone is sourced from PubChem (CID 124831033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).