N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide

C33H32FN3O4 — CID 25056114

IUPACN-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(Cc3ccc(F)cc3)CC4)c2)cc1OC
InChIInChI=1S/C33H32FN3O4/c1-40-30-13-9-26(18-31(30)41-2)32(38)35-19-23-4-3-5-25(16-23)33(39)36-29-12-8-24-14-15-37(21-27(24)17-29)20-22-6-10-28(34)11-7-22/h3-13,16-18H,14-15,19-21H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyFYNOIZBZIYKAGA-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.58
Rot. Bonds9

About N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide

N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide (PubChem CID 25056114) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
PubChem CID25056114
Molecular FormulaC33H32FN3O4
Molecular Weight553.63 g/mol
Exact Mass553.24
IUPAC NameN-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(Cc3ccc(F)cc3)CC4)c2)cc1OC
InChIInChI=1S/C33H32FN3O4/c1-40-30-13-9-26(18-31(30)41-2)32(38)35-19-23-4-3-5-25(16-23)33(39)36-29-12-8-24-14-15-37(21-27(24)17-29)20-22-6-10-28(34)11-7-22/h3-13,16-18H,14-15,19-21H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyFYNOIZBZIYKAGA-UHFFFAOYSA-N
XLogP5.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide 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

N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 25056115
4-methoxy-3-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190836
N-[[3-[(2-amino-2,3-dihydro-1H-inden-5-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 59190838
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-fluorophenyl)methyl]benzamide
CID 53279655
N-[2-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55947983
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-3,4-dimethoxybenzamide
CID 3038738
3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190879
tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59190812
3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide
CID 144656545
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorobenzoyl)-2,3-dihydroindole-6-carboxamide
CID 53160371
N-[[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 53093752
N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 66649239

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide (CID 25056114) is N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(Cc3ccc(F)cc3)CC4)c2)cc1OC.
What is the InChIKey of N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is FYNOIZBZIYKAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-40-30-13-9-26(18-31(30)41-2)32(38)35-19-23-4-3-5-25(16-23)33(39)36-29-12-8-24-14-15-37(21-27(24)17-29)20-22-6-10-28(34)11-7-22/h3-13,16-18H,14-15,19-21H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 553.63 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 25056114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).