1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone

C11H20N2O2 — CID 129495245

IUPAC1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCOC[C@@H]2CCC[C@H]21
InChIInChI=1S/C11H20N2O2/c1-12-7-11(14)13-5-6-15-8-9-3-2-4-10(9)13/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyALZOFVLAPARHRK-VHSXEESVSA-N
MW212.29 g/mol
LogP0.23
Rot. Bonds2

About 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone

1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone (PubChem CID 129495245) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone
PubChem CID129495245
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCOC[C@@H]2CCC[C@H]21
InChIInChI=1S/C11H20N2O2/c1-12-7-11(14)13-5-6-15-8-9-3-2-4-10(9)13/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyALZOFVLAPARHRK-VHSXEESVSA-N
XLogP0.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone with MolForge

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Related Compounds

1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone
CID 129499918
1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-3-chloropropan-1-one
CID 121204479
1-[(5aS,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-aminopropan-1-one
CID 129496768
3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile
CID 129496869
2-(methylamino)-1-(3-methylmorpholin-4-yl)ethanone
CID 43542226
(2S)-1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminopropan-1-one
CID 129498922
1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one
CID 121204477
(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid
CID 121204481
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119751074
2-chloro-1-(3-cyclopropylmorpholin-4-yl)ethanone
CID 71757652
N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide
CID 97244718

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone (CID 129495245) is 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCOC[C@@H]2CCC[C@H]21.
What is the InChIKey of 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone?
The InChIKey is ALZOFVLAPARHRK-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-12-7-11(14)13-5-6-15-8-9-3-2-4-10(9)13/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone?
1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone has a molecular weight of 212.29 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 129495245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).