[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone

C16H19BrFNO — CID 9295328

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
SMILESO=C(c1cc(Br)ccc1F)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H19BrFNO/c17-13-5-6-15(18)14(9-13)16(20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2/t11-,12+/m0/s1
InChIKeyWKPROFVTOIQOBW-NWDGAFQWSA-N
MW340.24 g/mol
LogP4.24
Rot. Bonds1

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone (PubChem CID 9295328) has the molecular formula C16H19BrFNO and a molecular weight of 340.24 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
PubChem CID9295328
Molecular FormulaC16H19BrFNO
Molecular Weight340.24 g/mol
Exact Mass339.06
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
SMILESO=C(c1cc(Br)ccc1F)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H19BrFNO/c17-13-5-6-15(18)14(9-13)16(20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2/t11-,12+/m0/s1
InChIKeyWKPROFVTOIQOBW-NWDGAFQWSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone with MolForge

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Related Compounds

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CID 63006897
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CID 114678705
(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63184756
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-bromo-5-fluorophenyl)methanone
CID 9225712
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318
1-(5-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 24710129
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]-(5-bromo-2-fluorophenyl)methanone
CID 43596086
(5-bromo-2-fluorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561523
1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxamide
CID 24699357
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
[3-(aminomethyl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone;hydrochloride
CID 119464932

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone (CID 9295328) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone is O=C(c1cc(Br)ccc1F)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone?
The InChIKey is WKPROFVTOIQOBW-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19BrFNO/c17-13-5-6-15(18)14(9-13)16(20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2/t11-,12+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone has a molecular weight of 340.24 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone is sourced from PubChem (CID 9295328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).