1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone

C19H27NO3 — CID 56791671

IUPAC1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccccc1CC(=O)N1CCCOC2CCCC21
InChIInChI=1S/C19H27NO3/c1-14(2)23-17-9-4-3-7-15(17)13-19(21)20-11-6-12-22-18-10-5-8-16(18)20/h3-4,7,9,14,16,18H,5-6,8,10-13H2,1-2H3
InChIKeyYSXOSGWRXOZNLZ-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.19
Rot. Bonds4

About 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone

1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone (PubChem CID 56791671) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone
PubChem CID56791671
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccccc1CC(=O)N1CCCOC2CCCC21
InChIInChI=1S/C19H27NO3/c1-14(2)23-17-9-4-3-7-15(17)13-19(21)20-11-6-12-22-18-10-5-8-16(18)20/h3-4,7,9,14,16,18H,5-6,8,10-13H2,1-2H3
InChIKeyYSXOSGWRXOZNLZ-UHFFFAOYSA-N
XLogP3.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone (CID 56791671) is 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccccc1CC(=O)N1CCCOC2CCCC21.
What is the InChIKey of 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone?
The InChIKey is YSXOSGWRXOZNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(2)23-17-9-4-3-7-15(17)13-19(21)20-11-6-12-22-18-10-5-8-16(18)20/h3-4,7,9,14,16,18H,5-6,8,10-13H2,1-2H3.
What are the key properties of 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone?
1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone has a molecular weight of 317.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 56791671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).