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

C32H31FN2O4 — CID 42861042

IUPACN-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
SMILESCCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCc4ccc(F)cc4)o3)cc2C1c1cccc(C)c1
InChIInChI=1S/C32H31FN2O4/c1-3-30(36)35-16-15-23-9-12-26(18-28(23)31(35)24-6-4-5-21(2)17-24)38-20-27-13-14-29(39-27)32(37)34-19-22-7-10-25(33)11-8-22/h4-14,17-18,31H,3,15-16,19-20H2,1-2H3,(H,34,37)
InChIKeyYTBUZISPWNHAQT-UHFFFAOYSA-N
MW526.61 g/mol
LogP6.12
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 42861042) has the molecular formula C32H31FN2O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
PubChem CID42861042
Molecular FormulaC32H31FN2O4
Molecular Weight526.61 g/mol
Exact Mass526.23
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
SMILESCCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCc4ccc(F)cc4)o3)cc2C1c1cccc(C)c1
InChIInChI=1S/C32H31FN2O4/c1-3-30(36)35-16-15-23-9-12-26(18-28(23)31(35)24-6-4-5-21(2)17-24)38-20-27-13-14-29(39-27)32(37)34-19-22-7-10-25(33)11-8-22/h4-14,17-18,31H,3,15-16,19-20H2,1-2H3,(H,34,37)
InChIKeyYTBUZISPWNHAQT-UHFFFAOYSA-N
XLogP6.12
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 46058971
5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 93337212
5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
CID 42861088
5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethylfuran-2-carboxamide
CID 42861054
5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93336109
5-[[(1S)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93336108
N,N-diethyl-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46059231
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42861017
N-[(4-fluorophenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42867642
1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 42861298
N-(3-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860767
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 46058903

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 42861042) is N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCc4ccc(F)cc4)o3)cc2C1c1cccc(C)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The InChIKey is YTBUZISPWNHAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O4/c1-3-30(36)35-16-15-23-9-12-26(18-28(23)31(35)24-6-4-5-21(2)17-24)38-20-27-13-14-29(39-27)32(37)34-19-22-7-10-25(33)11-8-22/h4-14,17-18,31H,3,15-16,19-20H2,1-2H3,(H,34,37).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 526.61 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 42861042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).