(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C30H33FN2O3 — CID 93333929

IUPAC(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H33FN2O3/c1-4-27(29(34)32-19-21-10-13-24(31)14-11-21)36-25-15-12-22-16-17-33(30(35)20(2)3)28(26(22)18-25)23-8-6-5-7-9-23/h5-15,18,20,27-28H,4,16-17,19H2,1-3H3,(H,32,34)/t27-,28-/m1/s1
InChIKeyDNXICJOUAMFEQZ-VSGBNLITSA-N
MW488.60 g/mol
LogP5.43
Rot. Bonds8

About (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 93333929) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound Name(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID93333929
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H33FN2O3/c1-4-27(29(34)32-19-21-10-13-24(31)14-11-21)36-25-15-12-22-16-17-33(30(35)20(2)3)28(26(22)18-25)23-8-6-5-7-9-23/h5-15,18,20,27-28H,4,16-17,19H2,1-3H3,(H,32,34)/t27-,28-/m1/s1
InChIKeyDNXICJOUAMFEQZ-VSGBNLITSA-N
XLogP5.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]butanamide
CID 71955603
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92984350
(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334546
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]butanamide
CID 46057673
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985333
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93291611
(2R)-N-(4-fluorophenyl)-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291991
(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide
CID 92994348
2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide
CID 42859830
N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46058051
(2R)-N-[(3-methylphenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335966
(2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92994576

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 93333929) is (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is DNXICJOUAMFEQZ-VSGBNLITSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-4-27(29(34)32-19-21-10-13-24(31)14-11-21)36-25-15-12-22-16-17-33(30(35)20(2)3)28(26(22)18-25)23-8-6-5-7-9-23/h5-15,18,20,27-28H,4,16-17,19H2,1-3H3,(H,32,34)/t27-,28-/m1/s1.
What are the key properties of (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 488.60 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 93333929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).