3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol

C14H19BrN2O2 — CID 98875233

IUPAC3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol
SMILESCN1CCO[C@@H]2CN(Cc3cc(O)ccc3Br)C[C@H]21
InChIInChI=1S/C14H19BrN2O2/c1-16-4-5-19-14-9-17(8-13(14)16)7-10-6-11(18)2-3-12(10)15/h2-3,6,13-14,18H,4-5,7-9H2,1H3/t13-,14-/m1/s1
InChIKeyWCXRHLUFAUZBTM-ZIAGYGMSSA-N
MW327.22 g/mol
LogP1.67
Rot. Bonds2

About 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol

3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol (PubChem CID 98875233) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol.

Molecular Properties

Compound Name3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol
PubChem CID98875233
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol
SMILESCN1CCO[C@@H]2CN(Cc3cc(O)ccc3Br)C[C@H]21
InChIInChI=1S/C14H19BrN2O2/c1-16-4-5-19-14-9-17(8-13(14)16)7-10-6-11(18)2-3-12(10)15/h2-3,6,13-14,18H,4-5,7-9H2,1H3/t13-,14-/m1/s1
InChIKeyWCXRHLUFAUZBTM-ZIAGYGMSSA-N
XLogP1.67
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol?
The IUPAC name of 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol (CID 98875233) is 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol.
What is the SMILES notation for 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol?
The canonical SMILES for 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol is CN1CCO[C@@H]2CN(Cc3cc(O)ccc3Br)C[C@H]21.
What is the InChIKey of 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol?
The InChIKey is WCXRHLUFAUZBTM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-16-4-5-19-14-9-17(8-13(14)16)7-10-6-11(18)2-3-12(10)15/h2-3,6,13-14,18H,4-5,7-9H2,1H3/t13-,14-/m1/s1.
What are the key properties of 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol?
3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol has a molecular weight of 327.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-4-bromophenol is sourced from PubChem (CID 98875233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).