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

C33H33FN2O4 — CID 98264650

IUPACN-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)NCc4ccccc4)o3)cc2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C33H33FN2O4/c1-33(2,3)32(38)36-17-16-23-12-13-26(19-28(23)30(36)24-10-7-11-25(34)18-24)39-21-27-14-15-29(40-27)31(37)35-20-22-8-5-4-6-9-22/h4-15,18-19,30H,16-17,20-21H2,1-3H3,(H,35,37)/t30-/m0/s1
InChIKeyAHVZWHKVFQZWHW-PMERELPUSA-N
MW540.64 g/mol
LogP6.45
Rot. Bonds7

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

N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 98264650) has the molecular formula C33H33FN2O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
PubChem CID98264650
Molecular FormulaC33H33FN2O4
Molecular Weight540.64 g/mol
Exact Mass540.24
IUPAC NameN-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)NCc4ccccc4)o3)cc2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C33H33FN2O4/c1-33(2,3)32(38)36-17-16-23-12-13-26(19-28(23)30(36)24-10-7-11-25(34)18-24)39-21-27-14-15-29(40-27)31(37)35-20-22-8-5-4-6-9-22/h4-15,18-19,30H,16-17,20-21H2,1-3H3,(H,35,37)/t30-/m0/s1
InChIKeyAHVZWHKVFQZWHW-PMERELPUSA-N
XLogP6.45
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1R)-2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
CID 93336950
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-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 46058859
N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42861042
5-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 93336668
5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide
CID 42861001
N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860704
5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 93336944
5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide
CID 93336774
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-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide
CID 46058920
N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 93336076

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The IUPAC name of N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 98264650) is N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is CC(C)(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)NCc4ccccc4)o3)cc2[C@@H]1c1cccc(F)c1.
What is the InChIKey of N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The InChIKey is AHVZWHKVFQZWHW-PMERELPUSA-N. The full InChI is InChI=1S/C33H33FN2O4/c1-33(2,3)32(38)36-17-16-23-12-13-26(19-28(23)30(36)24-10-7-11-25(34)18-24)39-21-27-14-15-29(40-27)31(37)35-20-22-8-5-4-6-9-22/h4-15,18-19,30H,16-17,20-21H2,1-3H3,(H,35,37)/t30-/m0/s1.
What are the key properties of N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 98264650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).