1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol

C14H22BrN3O2 — CID 79086818

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol
SMILESCc1nn(C)c(CC(O)C2CN3CCCC3CO2)c1Br
InChIInChI=1S/C14H22BrN3O2/c1-9-14(15)11(17(2)16-9)6-12(19)13-7-18-5-3-4-10(18)8-20-13/h10,12-13,19H,3-8H2,1-2H3
InChIKeyIVMOHILWWHMQRH-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.26
Rot. Bonds3

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol (PubChem CID 79086818) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol
PubChem CID79086818
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol
SMILESCc1nn(C)c(CC(O)C2CN3CCCC3CO2)c1Br
InChIInChI=1S/C14H22BrN3O2/c1-9-14(15)11(17(2)16-9)6-12(19)13-7-18-5-3-4-10(18)8-20-13/h10,12-13,19H,3-8H2,1-2H3
InChIKeyIVMOHILWWHMQRH-UHFFFAOYSA-N
XLogP1.26
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol (CID 79086818) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol is Cc1nn(C)c(CC(O)C2CN3CCCC3CO2)c1Br.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol?
The InChIKey is IVMOHILWWHMQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-9-14(15)11(17(2)16-9)6-12(19)13-7-18-5-3-4-10(18)8-20-13/h10,12-13,19H,3-8H2,1-2H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol has a molecular weight of 344.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol is sourced from PubChem (CID 79086818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).