6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C16H17BrFN3O — CID 133364365

IUPAC6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ccc4cc(Br)c(F)cc4n3)CC21
InChIInChI=1S/C16H17BrFN3O/c1-20-4-5-22-15-9-21(8-14(15)20)16-3-2-10-6-11(17)12(18)7-13(10)19-16/h2-3,6-7,14-15H,4-5,8-9H2,1H3
InChIKeySHMZATVJUHEBLX-UHFFFAOYSA-N
MW366.23 g/mol
LogP2.66
Rot. Bonds1

About 6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 133364365) has the molecular formula C16H17BrFN3O and a molecular weight of 366.23 g/mol. Its IUPAC name is 6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID133364365
Molecular FormulaC16H17BrFN3O
Molecular Weight366.23 g/mol
Exact Mass365.05
IUPAC Name6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ccc4cc(Br)c(F)cc4n3)CC21
InChIInChI=1S/C16H17BrFN3O/c1-20-4-5-22-15-9-21(8-14(15)20)16-3-2-10-6-11(17)12(18)7-13(10)19-16/h2-3,6-7,14-15H,4-5,8-9H2,1H3
InChIKeySHMZATVJUHEBLX-UHFFFAOYSA-N
XLogP2.66
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 133364365) is 6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCOC2CN(c3ccc4cc(Br)c(F)cc4n3)CC21.
What is the InChIKey of 6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is SHMZATVJUHEBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O/c1-20-4-5-22-15-9-21(8-14(15)20)16-3-2-10-6-11(17)12(18)7-13(10)19-16/h2-3,6-7,14-15H,4-5,8-9H2,1H3.
What are the key properties of 6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 366.23 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-7-fluoroquinolin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 133364365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).