7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline

C13H17FN2O — CID 102783853

IUPAC7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
SMILESCOc1cc2c(cc1F)NCC1C(C)CCN21
InChIInChI=1S/C13H17FN2O/c1-8-3-4-16-11-6-13(17-2)9(14)5-10(11)15-7-12(8)16/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyYIHYCHASKJCEDS-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.47
Rot. Bonds1

About 7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline

7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline (PubChem CID 102783853) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
PubChem CID102783853
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
SMILESCOc1cc2c(cc1F)NCC1C(C)CCN21
InChIInChI=1S/C13H17FN2O/c1-8-3-4-16-11-6-13(17-2)9(14)5-10(11)15-7-12(8)16/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyYIHYCHASKJCEDS-UHFFFAOYSA-N
XLogP2.47
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
The IUPAC name of 7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline (CID 102783853) is 7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline is COc1cc2c(cc1F)NCC1C(C)CCN21.
What is the InChIKey of 7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
The InChIKey is YIHYCHASKJCEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-8-3-4-16-11-6-13(17-2)9(14)5-10(11)15-7-12(8)16/h5-6,8,12,15H,3-4,7H2,1-2H3.
What are the key properties of 7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline has a molecular weight of 236.29 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-methoxy-3-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 102783853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).