[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone

C15H18BrFN2O — CID 43596086

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3cc(Br)ccc3F)C[C@@H]2C1
InChIInChI=1S/C15H18BrFN2O/c16-11-2-4-14(17)13(6-11)15(20)19-7-9-1-3-12(18)5-10(9)8-19/h2,4,6,9-10,12H,1,3,5,7-8,18H2/t9-,10+,12?/m1/s1
InChIKeyRPGKSOYHTQXWGY-WFCWDVHWSA-N
MW341.22 g/mol
LogP2.79
Rot. Bonds1

About [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone (PubChem CID 43596086) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone
PubChem CID43596086
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3cc(Br)ccc3F)C[C@@H]2C1
InChIInChI=1S/C15H18BrFN2O/c16-11-2-4-14(17)13(6-11)15(20)19-7-9-1-3-12(18)5-10(9)8-19/h2,4,6,9-10,12H,1,3,5,7-8,18H2/t9-,10+,12?/m1/s1
InChIKeyRPGKSOYHTQXWGY-WFCWDVHWSA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone with MolForge

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Related Compounds

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone
CID 62660368
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 9295328
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 107963486
(5-bromo-2-fluorophenyl)-(3-methoxyazetidin-1-yl)methanone
CID 157010623
1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxamide
CID 24699357
[3-(aminomethyl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone;hydrochloride
CID 119464932
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone
CID 106688428
(5-bromo-2-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678705
(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63184756
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62503543

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone (CID 43596086) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone is NC1CC[C@@H]2CN(C(=O)c3cc(Br)ccc3F)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone?
The InChIKey is RPGKSOYHTQXWGY-WFCWDVHWSA-N. The full InChI is InChI=1S/C15H18BrFN2O/c16-11-2-4-14(17)13(6-11)15(20)19-7-9-1-3-12(18)5-10(9)8-19/h2,4,6,9-10,12H,1,3,5,7-8,18H2/t9-,10+,12?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone has a molecular weight of 341.22 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone is sourced from PubChem (CID 43596086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).