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

C31H28F2N2O4 — CID 42860739

IUPACN-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
SMILESCC(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)Nc4ccc(F)cc4)o3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C31H28F2N2O4/c1-19(2)31(37)35-16-15-20-5-12-25(17-27(20)29(35)21-3-6-22(32)7-4-21)38-18-26-13-14-28(39-26)30(36)34-24-10-8-23(33)9-11-24/h3-14,17,19,29H,15-16,18H2,1-2H3,(H,34,36)
InChIKeyGORCHDVEPRTBJB-UHFFFAOYSA-N
MW530.57 g/mol
LogP6.52
Rot. Bonds7

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

N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 42860739) has the molecular formula C31H28F2N2O4 and a molecular weight of 530.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
PubChem CID42860739
Molecular FormulaC31H28F2N2O4
Molecular Weight530.57 g/mol
Exact Mass530.20
IUPAC NameN-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
SMILESCC(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)Nc4ccc(F)cc4)o3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C31H28F2N2O4/c1-19(2)31(37)35-16-15-20-5-12-25(17-27(20)29(35)21-3-6-22(32)7-4-21)38-18-26-13-14-28(39-26)30(36)34-24-10-8-23(33)9-11-24/h3-14,17,19,29H,15-16,18H2,1-2H3,(H,34,36)
InChIKeyGORCHDVEPRTBJB-UHFFFAOYSA-N
XLogP6.52
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-fluorophenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 46059029
5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 93337212
5-[[(1S)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
CID 93336344
N-(3-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860767
N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860944
5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 46058859
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42861017
5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide
CID 42861001
N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46058677
5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 42860974
5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide
CID 42860946
N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46058616

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 42860739) is N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is CC(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)Nc4ccc(F)cc4)o3)cc2C1c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The InChIKey is GORCHDVEPRTBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O4/c1-19(2)31(37)35-16-15-20-5-12-25(17-27(20)29(35)21-3-6-22(32)7-4-21)38-18-26-13-14-28(39-26)30(36)34-24-10-8-23(33)9-11-24/h3-14,17,19,29H,15-16,18H2,1-2H3,(H,34,36).
What are the key properties of N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 42860739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).