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

C18H29N5O2 — CID 95320874

IUPAC1-[(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
SMILESO=C(CN1CCCC[C@@H]1Cn1cncn1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H29N5O2/c24-18(23-9-10-25-17-7-2-1-6-16(17)23)12-21-8-4-3-5-15(21)11-22-14-19-13-20-22/h13-17H,1-12H2/t15-,16+,17+/m1/s1
InChIKeyNWGRFPNJIDGPHG-IKGGRYGDSA-N
MW347.46 g/mol
LogP1.30
Rot. Bonds4

About 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

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 (PubChem CID 95320874) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID95320874
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-[(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
SMILESO=C(CN1CCCC[C@@H]1Cn1cncn1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H29N5O2/c24-18(23-9-10-25-17-7-2-1-6-16(17)23)12-21-8-4-3-5-15(21)11-22-14-19-13-20-22/h13-17H,1-12H2/t15-,16+,17+/m1/s1
InChIKeyNWGRFPNJIDGPHG-IKGGRYGDSA-N
XLogP1.30
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 129448722
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95353468
(2R)-1-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidine-2-carboxamide
CID 95750565
1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95329045
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95609809
N-(2-acetamidoethyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95978835
1-(2,3-dihydroindol-1-yl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95337427
1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 100842728
(2S)-1-morpholin-4-yl-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129461226
N-(1,3-thiazol-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95323473

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1CCCC[C@@H]1Cn1cncn1)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is NWGRFPNJIDGPHG-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H29N5O2/c24-18(23-9-10-25-17-7-2-1-6-16(17)23)12-21-8-4-3-5-15(21)11-22-14-19-13-20-22/h13-17H,1-12H2/t15-,16+,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 347.46 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95320874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).