2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide

C10H19N3O2 — CID 129498220

IUPAC2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1CCOC[C@@H]2CCC[C@@H]21)=NO
InChIInChI=1S/C10H19N3O2/c11-10(12-14)6-13-4-5-15-7-8-2-1-3-9(8)13/h8-9,14H,1-7H2,(H2,11,12)/t8-,9-/m0/s1
InChIKeySCQGGXYGOIVDQR-IUCAKERBSA-N
MW213.28 g/mol
LogP0.23
Rot. Bonds2

About 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide

2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide (PubChem CID 129498220) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide
PubChem CID129498220
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1CCOC[C@@H]2CCC[C@@H]21)=NO
InChIInChI=1S/C10H19N3O2/c11-10(12-14)6-13-4-5-15-7-8-2-1-3-9(8)13/h8-9,14H,1-7H2,(H2,11,12)/t8-,9-/m0/s1
InChIKeySCQGGXYGOIVDQR-IUCAKERBSA-N
XLogP0.23
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5aS,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-aminopropan-1-one
CID 129496768
1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone
CID 129499918
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxypentanimidamide
CID 82750587
1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-3-chloropropan-1-one
CID 121204479
4-(2-bromoprop-2-enyl)-3-cyclopropylmorpholine
CID 130660267
(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
3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile
CID 129496869
2-(4-cyclobutylpiperazin-1-yl)-N'-hydroxyethanimidamide
CID 121201830
2-(2-cyclohexylpiperidin-1-yl)acetamide
CID 67699476
N'-hydroxy-2-(oxolan-3-yl)ethanimidamide
CID 109375750
1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone
CID 129495245
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(oxolan-3-yl)ethanamine
CID 113448301

Frequently Asked Questions

What is the IUPAC name of 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide (CID 129498220) is 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide is NC(CN1CCOC[C@@H]2CCC[C@@H]21)=NO.
What is the InChIKey of 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is SCQGGXYGOIVDQR-IUCAKERBSA-N. The full InChI is InChI=1S/C10H19N3O2/c11-10(12-14)6-13-4-5-15-7-8-2-1-3-9(8)13/h8-9,14H,1-7H2,(H2,11,12)/t8-,9-/m0/s1.
What are the key properties of 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide?
2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 213.28 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 129498220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).