2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide

C26H26ClFN2O3 — CID 93148317

IUPAC2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
SMILESCOc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)N(Cc1cccc(F)c1)CC2
InChIInChI=1S/C26H26ClFN2O3/c1-32-24-13-18-10-11-30(16-17-6-5-7-19(28)12-17)23(21(18)14-25(24)33-2)15-29-26(31)20-8-3-4-9-22(20)27/h3-9,12-14,23H,10-11,15-16H2,1-2H3,(H,29,31)/t23-/m1/s1
InChIKeyIDNQWMWUPMSTCZ-HSZRJFAPSA-N
MW468.96 g/mol
LogP5.03
Rot. Bonds7

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

2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide (PubChem CID 93148317) has the molecular formula C26H26ClFN2O3 and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
PubChem CID93148317
Molecular FormulaC26H26ClFN2O3
Molecular Weight468.96 g/mol
Exact Mass468.16
IUPAC Name2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
SMILESCOc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)N(Cc1cccc(F)c1)CC2
InChIInChI=1S/C26H26ClFN2O3/c1-32-24-13-18-10-11-30(16-17-6-5-7-19(28)12-17)23(21(18)14-25(24)33-2)15-29-26(31)20-8-3-4-9-22(20)27/h3-9,12-14,23H,10-11,15-16H2,1-2H3,(H,29,31)/t23-/m1/s1
InChIKeyIDNQWMWUPMSTCZ-HSZRJFAPSA-N
XLogP5.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148349
N-[[(1S)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148348
N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148310
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148347
N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide
CID 42825311
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
N-[[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 42826937
N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide
CID 93151307
1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea
CID 46144145
N-[[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylpropanamide
CID 46144842

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide (CID 93148317) is 2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide is COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)N(Cc1cccc(F)c1)CC2.
What is the InChIKey of 2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide?
The InChIKey is IDNQWMWUPMSTCZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26ClFN2O3/c1-32-24-13-18-10-11-30(16-17-6-5-7-19(28)12-17)23(21(18)14-25(24)33-2)15-29-26(31)20-8-3-4-9-22(20)27/h3-9,12-14,23H,10-11,15-16H2,1-2H3,(H,29,31)/t23-/m1/s1.
What are the key properties of 2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide?
2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide has a molecular weight of 468.96 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide is sourced from PubChem (CID 93148317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).