N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide

C30H29FN2O3 — CID 42859697

IUPACN-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
SMILESCCNC(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(Cc2ccccc2F)CC3)o1
InChIInChI=1S/C30H29FN2O3/c1-2-32-30(34)28-15-14-25(36-28)20-35-24-13-12-21-16-17-33(19-23-10-6-7-11-27(23)31)29(26(21)18-24)22-8-4-3-5-9-22/h3-15,18,29H,2,16-17,19-20H2,1H3,(H,32,34)
InChIKeyNTMZMHIOHHODMU-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.90
Rot. Bonds8

About N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide

N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 42859697) has the molecular formula C30H29FN2O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
PubChem CID42859697
Molecular FormulaC30H29FN2O3
Molecular Weight484.57 g/mol
Exact Mass484.22
IUPAC NameN-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
SMILESCCNC(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(Cc2ccccc2F)CC3)o1
InChIInChI=1S/C30H29FN2O3/c1-2-32-30(34)28-15-14-25(36-28)20-35-24-13-12-21-16-17-33(19-23-10-6-7-11-27(23)31)29(26(21)18-24)22-8-4-3-5-9-22/h3-15,18,29H,2,16-17,19-20H2,1H3,(H,32,34)
InChIKeyNTMZMHIOHHODMU-UHFFFAOYSA-N
XLogP5.90
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46058677
5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 92987814
5-[[(1R)-2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
CID 93336950
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92984350
(2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984366
2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 92987810
5-[[(1R)-2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide
CID 93337879
5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethylfuran-2-carboxamide
CID 42861054
N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide
CID 42849817
[5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42859718
5-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93335708
5-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93335709

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The IUPAC name of N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 42859697) is N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.
What is the SMILES notation for N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The canonical SMILES for N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is CCNC(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(Cc2ccccc2F)CC3)o1.
What is the InChIKey of N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The InChIKey is NTMZMHIOHHODMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O3/c1-2-32-30(34)28-15-14-25(36-28)20-35-24-13-12-21-16-17-33(19-23-10-6-7-11-27(23)31)29(26(21)18-24)22-8-4-3-5-9-22/h3-15,18,29H,2,16-17,19-20H2,1H3,(H,32,34).
What are the key properties of N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 42859697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).