(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C15H25N3O — CID 124731473

IUPAC(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCCn1nccc1CCN1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H25N3O/c1-2-18-13(7-9-16-18)8-10-17-11-12-19-15-6-4-3-5-14(15)17/h7,9,14-15H,2-6,8,10-12H2,1H3/t14-,15+/m1/s1
InChIKeyIXEGGOLWTUAIEP-CABCVRRESA-N
MW263.38 g/mol
LogP2.09
Rot. Bonds4

About (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 124731473) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID124731473
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCCn1nccc1CCN1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H25N3O/c1-2-18-13(7-9-16-18)8-10-17-11-12-19-15-6-4-3-5-14(15)17/h7,9,14-15H,2-6,8,10-12H2,1H3/t14-,15+/m1/s1
InChIKeyIXEGGOLWTUAIEP-CABCVRRESA-N
XLogP2.09
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 124731473) is (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CCn1nccc1CCN1CCO[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is IXEGGOLWTUAIEP-CABCVRRESA-N. The full InChI is InChI=1S/C15H25N3O/c1-2-18-13(7-9-16-18)8-10-17-11-12-19-15-6-4-3-5-14(15)17/h7,9,14-15H,2-6,8,10-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 263.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 124731473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).