1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone

C18H28N4O2 — CID 98766920

IUPAC1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H](c2ccn[nH]2)C1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H28N4O2/c23-18(22-10-11-24-17-6-2-1-5-16(17)22)13-21-9-3-4-14(12-21)15-7-8-19-20-15/h7-8,14,16-17H,1-6,9-13H2,(H,19,20)/t14-,16+,17+/m0/s1
InChIKeyYAUCXAQHTGNCHI-USXIJHARSA-N
MW332.45 g/mol
LogP1.76
Rot. Bonds3

About 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone

1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 98766920) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 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-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
PubChem CID98766920
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H](c2ccn[nH]2)C1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H28N4O2/c23-18(22-10-11-24-17-6-2-1-5-16(17)22)13-21-9-3-4-14(12-21)15-7-8-19-20-15/h7-8,14,16-17H,1-6,9-13H2,(H,19,20)/t14-,16+,17+/m0/s1
InChIKeyYAUCXAQHTGNCHI-USXIJHARSA-N
XLogP1.76
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 129402938
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
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
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 56796911
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 56802847
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 94498576
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 95576438
2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95740590
N-(furan-2-ylmethyl)-N-methyl-2-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 95760400
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 100836737
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

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-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-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-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone (CID 98766920) is 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-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-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-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-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone is O=C(CN1CCC[C@H](c2ccn[nH]2)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-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is YAUCXAQHTGNCHI-USXIJHARSA-N. The full InChI is InChI=1S/C18H28N4O2/c23-18(22-10-11-24-17-6-2-1-5-16(17)22)13-21-9-3-4-14(12-21)15-7-8-19-20-15/h7-8,14,16-17H,1-6,9-13H2,(H,19,20)/t14-,16+,17+/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-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 332.45 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 98766920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).