1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone

C17H22BrNO — CID 63532498

IUPAC1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC3CCCCC3C2)c(Br)c1
InChIInChI=1S/C17H22BrNO/c1-12(20)14-6-7-17(16(18)10-14)19-9-8-13-4-2-3-5-15(13)11-19/h6-7,10,13,15H,2-5,8-9,11H2,1H3
InChIKeyPDFCLULPGSFEAW-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.67
Rot. Bonds2

About 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone

1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone (PubChem CID 63532498) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
PubChem CID63532498
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC3CCCCC3C2)c(Br)c1
InChIInChI=1S/C17H22BrNO/c1-12(20)14-6-7-17(16(18)10-14)19-9-8-13-4-2-3-5-15(13)11-19/h6-7,10,13,15H,2-5,8-9,11H2,1H3
InChIKeyPDFCLULPGSFEAW-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone?
The IUPAC name of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone (CID 63532498) is 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone.
What is the SMILES notation for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone?
The canonical SMILES for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone is CC(=O)c1ccc(N2CCC3CCCCC3C2)c(Br)c1.
What is the InChIKey of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone?
The InChIKey is PDFCLULPGSFEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-12(20)14-6-7-17(16(18)10-14)19-9-8-13-4-2-3-5-15(13)11-19/h6-7,10,13,15H,2-5,8-9,11H2,1H3.
What are the key properties of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone?
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone has a molecular weight of 336.27 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone is sourced from PubChem (CID 63532498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).