(5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C15H13BrN2O — CID 2594965

IUPAC(5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cncc(Br)c1)N1CCc2ccccc2C1
InChIInChI=1S/C15H13BrN2O/c16-14-7-13(8-17-9-14)15(19)18-6-5-11-3-1-2-4-12(11)10-18/h1-4,7-9H,5-6,10H2
InChIKeyXEEZVYYDKNALQL-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.04
Rot. Bonds1

About (5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 2594965) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID2594965
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name(5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cncc(Br)c1)N1CCc2ccccc2C1
InChIInChI=1S/C15H13BrN2O/c16-14-7-13(8-17-9-14)15(19)18-6-5-11-3-1-2-4-12(11)10-18/h1-4,7-9H,5-6,10H2
InChIKeyXEEZVYYDKNALQL-UHFFFAOYSA-N
XLogP3.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 2594965) is (5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cncc(Br)c1)N1CCc2ccccc2C1.
What is the InChIKey of (5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is XEEZVYYDKNALQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-14-7-13(8-17-9-14)15(19)18-6-5-11-3-1-2-4-12(11)10-18/h1-4,7-9H,5-6,10H2.
What are the key properties of (5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 317.19 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 2594965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).