1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone

C17H27N5O3 — CID 98761733

IUPAC1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone
SMILESO=C(CN1CCO[C@H](Cn2cncn2)C1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H27N5O3/c23-17(22-6-8-25-16-4-2-1-3-15(16)22)11-20-5-7-24-14(9-20)10-21-13-18-12-19-21/h12-16H,1-11H2/t14-,15+,16+/m0/s1
InChIKeyZXULEOQKWKAMCF-ARFHVFGLSA-N
MW349.44 g/mol
LogP0.15
Rot. Bonds4

About 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone

1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone (PubChem CID 98761733) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone
PubChem CID98761733
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone
SMILESO=C(CN1CCO[C@H](Cn2cncn2)C1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H27N5O3/c23-17(22-6-8-25-16-4-2-1-3-15(16)22)11-20-5-7-24-14(9-20)10-21-13-18-12-19-21/h12-16H,1-11H2/t14-,15+,16+/m0/s1
InChIKeyZXULEOQKWKAMCF-ARFHVFGLSA-N
XLogP0.15
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95320874
N-methyl-N-[(1R)-1-phenylethyl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 100843546
N-pyridin-3-yl-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 95750628
(2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95978876
(2R)-1-(4-methylpiperidin-1-yl)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95610468
N-[(3-fluorophenyl)methyl]-N-methyl-2-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 56802736
N-[(3-fluorophenyl)methyl]-N-methyl-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 95610060
N-(3-propan-2-yl-1,2-oxazol-5-yl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 95349962
N-(4-methyl-1,3-thiazol-2-yl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 95349388
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]ethanone
CID 55852997
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 95610094
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone (CID 98761733) is 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone is O=C(CN1CCO[C@H](Cn2cncn2)C1)N1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone?
The InChIKey is ZXULEOQKWKAMCF-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H27N5O3/c23-17(22-6-8-25-16-4-2-1-3-15(16)22)11-20-5-7-24-14(9-20)10-21-13-18-12-19-21/h12-16H,1-11H2/t14-,15+,16+/m0/s1.
What are the key properties of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone?
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone has a molecular weight of 349.44 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 98761733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).