N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide

C33H31F2N3O4 — CID 25056115

IUPACN-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(Cc3c(F)cccc3F)CC4)c2)cc1OC
InChIInChI=1S/C33H31F2N3O4/c1-41-30-12-10-24(17-31(30)42-2)32(39)36-18-21-5-3-6-23(15-21)33(40)37-26-11-9-22-13-14-38(19-25(22)16-26)20-27-28(34)7-4-8-29(27)35/h3-12,15-17H,13-14,18-20H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyRQTYJZADHPMGPQ-UHFFFAOYSA-N
MW571.62 g/mol
LogP5.72
Rot. Bonds9

About N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide

N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide (PubChem CID 25056115) has the molecular formula C33H31F2N3O4 and a molecular weight of 571.62 g/mol. Its IUPAC name is N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
PubChem CID25056115
Molecular FormulaC33H31F2N3O4
Molecular Weight571.62 g/mol
Exact Mass571.23
IUPAC NameN-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(Cc3c(F)cccc3F)CC4)c2)cc1OC
InChIInChI=1S/C33H31F2N3O4/c1-41-30-12-10-24(17-31(30)42-2)32(39)36-18-21-5-3-6-23(15-21)33(40)37-26-11-9-22-13-14-38(19-25(22)16-26)20-27-28(34)7-4-8-29(27)35/h3-12,15-17H,13-14,18-20H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyRQTYJZADHPMGPQ-UHFFFAOYSA-N
XLogP5.72
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 25056114
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
tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59190812
3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190879
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943152
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-3,4-dimethoxybenzamide
CID 3038738
N-[[3-[(2-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 66649263
N-[2-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55947983
N-[(3-acetamidophenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 39573373
3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide
CID 144656545

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide (CID 25056115) is N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(Cc3c(F)cccc3F)CC4)c2)cc1OC.
What is the InChIKey of N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is RQTYJZADHPMGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N3O4/c1-41-30-12-10-24(17-31(30)42-2)32(39)36-18-21-5-3-6-23(15-21)33(40)37-26-11-9-22-13-14-38(19-25(22)16-26)20-27-28(34)7-4-8-29(27)35/h3-12,15-17H,13-14,18-20H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 571.62 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 25056115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).