5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H14BrClN2O — CID 170835790

IUPAC5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C16H14BrClN2O/c17-13-5-3-4-11-10-20(9-8-12(11)13)16(21)19-15-7-2-1-6-14(15)18/h1-7H,8-10H2,(H,19,21)
InChIKeyPMGBUQNJNZUILK-UHFFFAOYSA-N
MW365.66 g/mol
LogP4.69
Rot. Bonds1

About 5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 170835790) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is 5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID170835790
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C16H14BrClN2O/c17-13-5-3-4-11-10-20(9-8-12(11)13)16(21)19-15-7-2-1-6-14(15)18/h1-7H,8-10H2,(H,19,21)
InChIKeyPMGBUQNJNZUILK-UHFFFAOYSA-N
XLogP4.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128960292
N-(2-chlorophenyl)-4-[(2,3-dibromophenyl)methyl]piperazine-1-carboxamide
CID 141151957
(4-bromo-1,3-dihydroisoindol-2-yl)-(2-chlorophenyl)methanone
CID 172876012
N-(2-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047922
N-(2-bromophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140334
(1-aminocyclopentyl)-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119312752
(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 40638803
N-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxamide
CID 109098517
N-(2-chlorophenyl)-6-azaspiro[2.5]octane-6-carboxamide
CID 97374347
2-[(2-chlorobenzoyl)amino]-6-N-(2-chlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxamide
CID 155522047
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
N-(2-chlorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 157442215

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 170835790) is 5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccccc1Cl)N1CCc2c(Br)cccc2C1.
What is the InChIKey of 5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PMGBUQNJNZUILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c17-13-5-3-4-11-10-20(9-8-12(11)13)16(21)19-15-7-2-1-6-14(15)18/h1-7H,8-10H2,(H,19,21).
What are the key properties of 5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 365.66 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 170835790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).