(10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride

C12H15BrClFN2 — CID 70004804

IUPAC(10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride
SMILESCC1CNC[C@H]2Cc3c(F)cc(Br)cc3N12.Cl
InChIInChI=1S/C12H14BrFN2.ClH/c1-7-5-15-6-9-4-10-11(14)2-8(13)3-12(10)16(7)9;/h2-3,7,9,15H,4-6H2,1H3;1H/t7?,9-;/m1./s1
InChIKeyPKZIYFGIYKQIML-LJGVWRNTSA-N
MW321.62 g/mol
LogP2.73
Rot. Bonds

About (10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride

(10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride (PubChem CID 70004804) has the molecular formula C12H15BrClFN2 and a molecular weight of 321.62 g/mol. Its IUPAC name is (10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride.

Molecular Properties

Compound Name(10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride
PubChem CID70004804
Molecular FormulaC12H15BrClFN2
Molecular Weight321.62 g/mol
Exact Mass320.01
IUPAC Name(10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride
SMILESCC1CNC[C@H]2Cc3c(F)cc(Br)cc3N12.Cl
InChIInChI=1S/C12H14BrFN2.ClH/c1-7-5-15-6-9-4-10-11(14)2-8(13)3-12(10)16(7)9;/h2-3,7,9,15H,4-6H2,1H3;1H/t7?,9-;/m1./s1
InChIKeyPKZIYFGIYKQIML-LJGVWRNTSA-N
XLogP2.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.62
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride?
The IUPAC name of (10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride (CID 70004804) is (10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride.
What is the SMILES notation for (10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride?
The canonical SMILES for (10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride is CC1CNC[C@H]2Cc3c(F)cc(Br)cc3N12.Cl.
What is the InChIKey of (10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride?
The InChIKey is PKZIYFGIYKQIML-LJGVWRNTSA-N. The full InChI is InChI=1S/C12H14BrFN2.ClH/c1-7-5-15-6-9-4-10-11(14)2-8(13)3-12(10)16(7)9;/h2-3,7,9,15H,4-6H2,1H3;1H/t7?,9-;/m1./s1.
What are the key properties of (10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride?
(10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride has a molecular weight of 321.62 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-7-bromo-9-fluoro-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole;hydrochloride is sourced from PubChem (CID 70004804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).