(2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C28H37FN2O3 — CID 93335886

IUPAC(2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)CC(C)C)CC2)C(=O)N(CC)CC
InChIInChI=1S/C28H37FN2O3/c1-6-25(28(33)30(7-2)8-3)34-23-14-11-20-15-16-31(26(32)17-19(4)5)27(24(20)18-23)21-9-12-22(29)13-10-21/h9-14,18-19,25,27H,6-8,15-17H2,1-5H3/t25-,27+/m0/s1
InChIKeyDOJSBKQNKJBULR-AHKZPQOWSA-N
MW468.61 g/mol
LogP5.37
Rot. Bonds9

About (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

(2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 93335886) has the molecular formula C28H37FN2O3 and a molecular weight of 468.61 g/mol. Its IUPAC name is (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound Name(2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID93335886
Molecular FormulaC28H37FN2O3
Molecular Weight468.61 g/mol
Exact Mass468.28
IUPAC Name(2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)CC(C)C)CC2)C(=O)N(CC)CC
InChIInChI=1S/C28H37FN2O3/c1-6-25(28(33)30(7-2)8-3)34-23-14-11-20-15-16-31(26(32)17-19(4)5)27(24(20)18-23)21-9-12-22(29)13-10-21/h9-14,18-19,25,27H,6-8,15-17H2,1-5H3/t25-,27+/m0/s1
InChIKeyDOJSBKQNKJBULR-AHKZPQOWSA-N
XLogP5.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-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

2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058356
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 42860141
(2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
CID 93334296
(2S)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93334384
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93334385
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide
CID 93335131
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide
CID 93335130
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057814
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93335513
N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 42859945
1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92987873
(2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93336240

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 93335886) is (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)CC(C)C)CC2)C(=O)N(CC)CC.
What is the InChIKey of (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is DOJSBKQNKJBULR-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H37FN2O3/c1-6-25(28(33)30(7-2)8-3)34-23-14-11-20-15-16-31(26(32)17-19(4)5)27(24(20)18-23)21-9-12-22(29)13-10-21/h9-14,18-19,25,27H,6-8,15-17H2,1-5H3/t25-,27+/m0/s1.
What are the key properties of (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
(2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 468.61 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 93335886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).