N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide

C20H23FN2O3 — CID 42825311

IUPACN-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide
SMILESCOc1cc2c(cc1OC)C(CNC(=O)c1cccc(F)c1)N(C)CC2
InChIInChI=1S/C20H23FN2O3/c1-23-8-7-13-10-18(25-2)19(26-3)11-16(13)17(23)12-22-20(24)14-5-4-6-15(21)9-14/h4-6,9-11,17H,7-8,12H2,1-3H3,(H,22,24)
InChIKeyZAGKPMPBNNKLCO-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.80
Rot. Bonds5

About N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide

N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide (PubChem CID 42825311) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide
PubChem CID42825311
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC NameN-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide
SMILESCOc1cc2c(cc1OC)C(CNC(=O)c1cccc(F)c1)N(C)CC2
InChIInChI=1S/C20H23FN2O3/c1-23-8-7-13-10-18(25-2)19(26-3)11-16(13)17(23)12-22-20(24)14-5-4-6-15(21)9-14/h4-6,9-11,17H,7-8,12H2,1-3H3,(H,22,24)
InChIKeyZAGKPMPBNNKLCO-UHFFFAOYSA-N
XLogP2.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148096
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148317
3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 42826936
3-chloro-N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148314
(1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144943
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 3647250
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148347
N-[[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 42826937
(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151382
(1R)-6,7-dimethoxy-1-[[(4-methoxybenzoyl)amino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148368
1-[(1S)-1-(3-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 672629

Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide?
The IUPAC name of N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide (CID 42825311) is N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide?
The canonical SMILES for N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide is COc1cc2c(cc1OC)C(CNC(=O)c1cccc(F)c1)N(C)CC2.
What is the InChIKey of N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide?
The InChIKey is ZAGKPMPBNNKLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-23-8-7-13-10-18(25-2)19(26-3)11-16(13)17(23)12-22-20(24)14-5-4-6-15(21)9-14/h4-6,9-11,17H,7-8,12H2,1-3H3,(H,22,24).
What are the key properties of N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide?
N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide has a molecular weight of 358.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 42825311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).