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

C28H31FN2O4 — CID 42826127

IUPACN-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)C2c3cc(OC)c(OC)cc3CCN2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H31FN2O4/c1-18(30-28(32)20-7-11-23(33-2)12-8-20)27-24-16-26(35-4)25(34-3)15-21(24)13-14-31(27)17-19-5-9-22(29)10-6-19/h5-12,15-16,18,27H,13-14,17H2,1-4H3,(H,30,32)
InChIKeyASSNITSRBKDQKK-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.77
Rot. Bonds8

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

N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide (PubChem CID 42826127) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
PubChem CID42826127
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC NameN-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)C2c3cc(OC)c(OC)cc3CCN2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H31FN2O4/c1-18(30-28(32)20-7-11-23(33-2)12-8-20)27-24-16-26(35-4)25(34-3)15-21(24)13-14-31(27)17-19-5-9-22(29)10-6-19/h5-12,15-16,18,27H,13-14,17H2,1-4H3,(H,30,32)
InChIKeyASSNITSRBKDQKK-UHFFFAOYSA-N
XLogP4.77
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826152
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 24718023
N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
CID 42826128
1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149551
1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149566
N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
CID 93151335
N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 93149505
1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea
CID 93151432
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 24718026
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
CID 24718041
N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 93149524
2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
CID 24717875

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide (CID 42826127) is N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)C2c3cc(OC)c(OC)cc3CCN2Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide?
The InChIKey is ASSNITSRBKDQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-18(30-28(32)20-7-11-23(33-2)12-8-20)27-24-16-26(35-4)25(34-3)15-21(24)13-14-31(27)17-19-5-9-22(29)10-6-19/h5-12,15-16,18,27H,13-14,17H2,1-4H3,(H,30,32).
What are the key properties of N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide?
N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide has a molecular weight of 478.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 42826127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).