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

C14H17BrN2O — CID 119327935

IUPAC(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C14H17BrN2O/c15-12-4-1-3-10-6-8-17(9-11(10)12)14(18)13-5-2-7-16-13/h1,3-4,13,16H,2,5-9H2
InChIKeyLNMJWJRSYSYDTH-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.09
Rot. Bonds1

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

(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone (PubChem CID 119327935) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
PubChem CID119327935
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C14H17BrN2O/c15-12-4-1-3-10-6-8-17(9-11(10)12)14(18)13-5-2-7-16-13/h1,3-4,13,16H,2,5-9H2
InChIKeyLNMJWJRSYSYDTH-UHFFFAOYSA-N
XLogP2.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone
CID 119312734
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 96999767
(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 110481278
1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
CID 119791286
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-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104901455
2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559033
7,8-dihydro-5H-1,6-naphthyridin-6-yl(pyrrolidin-2-yl)methanone
CID 60862419
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119312758
1,3-dihydroisoindol-2-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 119320268
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120629643
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904

Frequently Asked Questions

What is the IUPAC name of (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone?
The IUPAC name of (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone (CID 119327935) is (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone.
What is the SMILES notation for (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone?
The canonical SMILES for (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone is O=C(C1CCCN1)N1CCc2cccc(Br)c2C1.
What is the InChIKey of (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone?
The InChIKey is LNMJWJRSYSYDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-12-4-1-3-10-6-8-17(9-11(10)12)14(18)13-5-2-7-16-13/h1,3-4,13,16H,2,5-9H2.
What are the key properties of (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone?
(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone has a molecular weight of 309.21 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 119327935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).