(2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol

C14H23N3O2 — CID 124786448

IUPAC(2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol
SMILESO[C@H](CN1CCO[C@H]2CCCC[C@H]21)Cn1cccn1
InChIInChI=1S/C14H23N3O2/c18-12(11-17-7-3-6-15-17)10-16-8-9-19-14-5-2-1-4-13(14)16/h3,6-7,12-14,18H,1-2,4-5,8-11H2/t12-,13-,14+/m1/s1
InChIKeyAWOHLRJBHMHKEK-MCIONIFRSA-N
MW265.36 g/mol
LogP0.89
Rot. Bonds4

About (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol

(2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol (PubChem CID 124786448) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol
PubChem CID124786448
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol
SMILESO[C@H](CN1CCO[C@H]2CCCC[C@H]21)Cn1cccn1
InChIInChI=1S/C14H23N3O2/c18-12(11-17-7-3-6-15-17)10-16-8-9-19-14-5-2-1-4-13(14)16/h3,6-7,12-14,18H,1-2,4-5,8-11H2/t12-,13-,14+/m1/s1
InChIKeyAWOHLRJBHMHKEK-MCIONIFRSA-N
XLogP0.89
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol with MolForge

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Related Compounds

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1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-pyrazol-1-ylpropan-2-ol
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1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
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1-pyrazol-1-yl-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
CID 47053600
(2R)-1-[4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylpropan-2-ol
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CID 62039938
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CID 65015547

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol (CID 124786448) is (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol is O[C@H](CN1CCO[C@H]2CCCC[C@H]21)Cn1cccn1.
What is the InChIKey of (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is AWOHLRJBHMHKEK-MCIONIFRSA-N. The full InChI is InChI=1S/C14H23N3O2/c18-12(11-17-7-3-6-15-17)10-16-8-9-19-14-5-2-1-4-13(14)16/h3,6-7,12-14,18H,1-2,4-5,8-11H2/t12-,13-,14+/m1/s1.
What are the key properties of (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol?
(2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 265.36 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 124786448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).