2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide

C17H15BrN2O — CID 174778661

IUPAC2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)C(Br)=CN(Cc1ccccc1)C2
InChIInChI=1S/C17H15BrN2O/c18-16-11-20(9-12-4-2-1-3-5-12)10-14-7-6-13(17(19)21)8-15(14)16/h1-8,11H,9-10H2,(H2,19,21)
InChIKeyPDMHXRZLFCSBID-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.49
Rot. Bonds3

About 2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide

2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide (PubChem CID 174778661) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide
PubChem CID174778661
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)C(Br)=CN(Cc1ccccc1)C2
InChIInChI=1S/C17H15BrN2O/c18-16-11-20(9-12-4-2-1-3-5-12)10-14-7-6-13(17(19)21)8-15(14)16/h1-8,11H,9-10H2,(H2,19,21)
InChIKeyPDMHXRZLFCSBID-UHFFFAOYSA-N
XLogP3.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide (CID 174778661) is 2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide is NC(=O)c1ccc2c(c1)C(Br)=CN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide?
The InChIKey is PDMHXRZLFCSBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c18-16-11-20(9-12-4-2-1-3-5-12)10-14-7-6-13(17(19)21)8-15(14)16/h1-8,11H,9-10H2,(H2,19,21).
What are the key properties of 2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide?
2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide has a molecular weight of 343.22 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 174778661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).