3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone

C17H22BrNO2 — CID 60630518

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC3CCCCC3C2)c1
InChIInChI=1S/C17H22BrNO2/c1-21-14-6-7-16(18)15(10-14)17(20)19-9-8-12-4-2-3-5-13(12)11-19/h6-7,10,12-13H,2-5,8-9,11H2,1H3
InChIKeyQQFAPBAXSCNACK-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.11
Rot. Bonds2

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

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone (PubChem CID 60630518) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
PubChem CID60630518
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC3CCCCC3C2)c1
InChIInChI=1S/C17H22BrNO2/c1-21-14-6-7-16(18)15(10-14)17(20)19-9-8-12-4-2-3-5-13(12)11-19/h6-7,10,12-13H,2-5,8-9,11H2,1H3
InChIKeyQQFAPBAXSCNACK-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
[(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
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114682915
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide
CID 9295119
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55885511

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone (CID 60630518) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone is COc1ccc(Br)c(C(=O)N2CCC3CCCCC3C2)c1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone?
The InChIKey is QQFAPBAXSCNACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-21-14-6-7-16(18)15(10-14)17(20)19-9-8-12-4-2-3-5-13(12)11-19/h6-7,10,12-13H,2-5,8-9,11H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone has a molecular weight of 352.27 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone is sourced from PubChem (CID 60630518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).