1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone

C15H19BrN2O — CID 119791286

IUPAC1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C15H19BrN2O/c16-14-5-1-3-11-6-8-18(10-13(11)14)15(19)9-12-4-2-7-17-12/h1,3,5,12,17H,2,4,6-10H2
InChIKeyVJDOOFDRVUVAJN-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.48
Rot. Bonds2

About 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone

1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone (PubChem CID 119791286) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
PubChem CID119791286
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C15H19BrN2O/c16-14-5-1-3-11-6-8-18(10-13(11)14)15(19)9-12-4-2-7-17-12/h1,3,5,12,17H,2,4,6-10H2
InChIKeyVJDOOFDRVUVAJN-UHFFFAOYSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 119327935
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
(1-aminocyclopentyl)-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119327937
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone
CID 119312734
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119764964
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119327919
2-[(2S)-piperidin-2-yl]-1-pyrrolidin-1-ylethanone
CID 29083930
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 96999767
4-(2-pyrrolidin-2-ylacetyl)piperazin-2-one;hydrochloride
CID 119681672
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934886
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119708720

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone (CID 119791286) is 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone is O=C(CC1CCCN1)N1CCc2cccc(Br)c2C1.
What is the InChIKey of 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone?
The InChIKey is VJDOOFDRVUVAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c16-14-5-1-3-11-6-8-18(10-13(11)14)15(19)9-12-4-2-7-17-12/h1,3,5,12,17H,2,4,6-10H2.
What are the key properties of 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone?
1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone has a molecular weight of 323.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 119791286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).