3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

C20H20Cl2N2O2 — CID 16943115

IUPAC3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2C1
InChIInChI=1S/C20H20Cl2N2O2/c1-12(2)20(26)24-8-7-13-3-5-16(9-15(13)11-24)23-19(25)14-4-6-17(21)18(22)10-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,25)
InChIKeyPPVHTZMCLZNESE-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.79
Rot. Bonds3

About 3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16943115) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16943115
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Name3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2C1
InChIInChI=1S/C20H20Cl2N2O2/c1-12(2)20(26)24-8-7-13-3-5-16(9-15(13)11-24)23-19(25)14-4-6-17(21)18(22)10-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,25)
InChIKeyPPVHTZMCLZNESE-UHFFFAOYSA-N
XLogP4.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46871820
rac-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46890097
Cis-4-Amino-N-(7-Chloro-1-Oxo-1,2-Dihydroisoquinolin-6-Yl)cyclohexanecarboxamide
CID 49786965
4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
CID 142580447
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145963786
3-chloro-N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964991
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-3-methylbenzamide
CID 145971330
3-chloro-N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145974504
N-(2-benzoyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-3-chlorobenzamide
CID 145978556
(2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide
CID 164617677
4-(3,4-dichlorobenzoyl)-3-methyl-3,4-dihydro-2(1H)-quinoxalinone
CID 3278385

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16943115) is 3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is CC(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2C1.
What is the InChIKey of 3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is PPVHTZMCLZNESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c1-12(2)20(26)24-8-7-13-3-5-16(9-15(13)11-24)23-19(25)14-4-6-17(21)18(22)10-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,25).
What are the key properties of 3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 391.30 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16943115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).