N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide

C21H17BrN2O3 — CID 16943645

IUPACN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1ccc(Br)o1
InChIInChI=1S/C21H17BrN2O3/c22-19-9-8-18(27-19)20(25)23-17-7-6-14-10-11-24(13-16(14)12-17)21(26)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,23,25)
InChIKeyIBOOQMWMIBIYLB-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.49
Rot. Bonds3

About N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide (PubChem CID 16943645) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide
PubChem CID16943645
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1ccc(Br)o1
InChIInChI=1S/C21H17BrN2O3/c22-19-9-8-18(27-19)20(25)23-17-7-6-14-10-11-24(13-16(14)12-17)21(26)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,23,25)
InChIKeyIBOOQMWMIBIYLB-UHFFFAOYSA-N
XLogP4.49
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide?
The IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide (CID 16943645) is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide?
The canonical SMILES for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide is O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1ccc(Br)o1.
What is the InChIKey of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide?
The InChIKey is IBOOQMWMIBIYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c22-19-9-8-18(27-19)20(25)23-17-7-6-14-10-11-24(13-16(14)12-17)21(26)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,23,25).
What are the key properties of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide?
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide has a molecular weight of 425.28 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-bromofuran-2-carboxamide is sourced from PubChem (CID 16943645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).