2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C19H28N4O2 — CID 100909658

IUPAC2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCO[C@@H]2CCCC[C@H]21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H28N4O2/c24-19(15-23-13-14-25-17-6-2-1-5-16(17)23)22-11-9-21(10-12-22)18-7-3-4-8-20-18/h3-4,7-8,16-17H,1-2,5-6,9-15H2/t16-,17-/m1/s1
InChIKeyLHDHFVFDOFTWTM-IAGOWNOFSA-N
MW344.46 g/mol
LogP1.37
Rot. Bonds3

About 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 100909658) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID100909658
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCO[C@@H]2CCCC[C@H]21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H28N4O2/c24-19(15-23-13-14-25-17-6-2-1-5-16(17)23)22-11-9-21(10-12-22)18-7-3-4-8-20-18/h3-4,7-8,16-17H,1-2,5-6,9-15H2/t16-,17-/m1/s1
InChIKeyLHDHFVFDOFTWTM-IAGOWNOFSA-N
XLogP1.37
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone 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

2-[(2S)-2-phenylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 41359979
2-(2-ethylpiperidin-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004744
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
oxan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854880
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
(2R)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
CID 95100125
1-(4-hydroxypiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 111446252
1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-2-one
CID 51320635
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 3681923

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 100909658) is 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCO[C@@H]2CCCC[C@H]21)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is LHDHFVFDOFTWTM-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-19(15-23-13-14-25-17-6-2-1-5-16(17)23)22-11-9-21(10-12-22)18-7-3-4-8-20-18/h3-4,7-8,16-17H,1-2,5-6,9-15H2/t16-,17-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 344.46 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 100909658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).