2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide

C17H16BrN3O3 — CID 133309071

IUPAC2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCc2cccc(Br)c2C1
InChIInChI=1S/C17H16BrN3O3/c1-19-17(22)13-9-12(21(23)24)5-6-16(13)20-8-7-11-3-2-4-15(18)14(11)10-20/h2-6,9H,7-8,10H2,1H3,(H,19,22)
InChIKeyBOEASAGOXUVRGK-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.28
Rot. Bonds3

About 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide

2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide (PubChem CID 133309071) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide
PubChem CID133309071
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCc2cccc(Br)c2C1
InChIInChI=1S/C17H16BrN3O3/c1-19-17(22)13-9-12(21(23)24)5-6-16(13)20-8-7-11-3-2-4-15(18)14(11)10-20/h2-6,9H,7-8,10H2,1H3,(H,19,22)
InChIKeyBOEASAGOXUVRGK-UHFFFAOYSA-N
XLogP3.28
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133309008
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
2-(2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-N-methyl-5-nitrobenzamide
CID 133331153
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87021037
N-[3-(methylcarbamoyl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 18084314
2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524511
N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 26913690
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 166233068
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide (CID 133309071) is 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCc2cccc(Br)c2C1.
What is the InChIKey of 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide?
The InChIKey is BOEASAGOXUVRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-19-17(22)13-9-12(21(23)24)5-6-16(13)20-8-7-11-3-2-4-15(18)14(11)10-20/h2-6,9H,7-8,10H2,1H3,(H,19,22).
What are the key properties of 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide?
2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide has a molecular weight of 390.24 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 133309071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).