(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide

C30H32F2N2O3 — CID 93334742

IUPAC(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
SMILESC[C@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H32F2N2O3/c1-19(28(35)33-18-20-8-11-23(31)12-9-20)37-25-13-10-21-14-15-34(29(36)30(2,3)4)27(26(21)17-25)22-6-5-7-24(32)16-22/h5-13,16-17,19,27H,14-15,18H2,1-4H3,(H,33,35)/t19-,27-/m0/s1
InChIKeyUDKWTQRNCHDSAW-PPHZAIPVSA-N
MW506.59 g/mol
LogP5.57
Rot. Bonds6

About (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide

(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 93334742) has the molecular formula C30H32F2N2O3 and a molecular weight of 506.59 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID93334742
Molecular FormulaC30H32F2N2O3
Molecular Weight506.59 g/mol
Exact Mass506.24
IUPAC Name(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
SMILESC[C@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H32F2N2O3/c1-19(28(35)33-18-20-8-11-23(31)12-9-20)37-25-13-10-21-14-15-34(29(36)30(2,3)4)27(26(21)17-25)22-6-5-7-24(32)16-22/h5-13,16-17,19,27H,14-15,18H2,1-4H3,(H,33,35)/t19-,27-/m0/s1
InChIKeyUDKWTQRNCHDSAW-PPHZAIPVSA-N
XLogP5.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide 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

(2S)-N-benzyl-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93334398
2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylpropanamide
CID 42860483
(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylbutanamide
CID 93291680
N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46057903
(2R)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93335323
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
CID 42866808
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide
CID 46057722
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide
CID 93336533
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335374
N-benzyl-5-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 98264650
1-[(1S)-1-(3-fluorophenyl)-7-[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 93291792
2-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 46057830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide (CID 93334742) is (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide is C[C@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is UDKWTQRNCHDSAW-PPHZAIPVSA-N. The full InChI is InChI=1S/C30H32F2N2O3/c1-19(28(35)33-18-20-8-11-23(31)12-9-20)37-25-13-10-21-14-15-34(29(36)30(2,3)4)27(26(21)17-25)22-6-5-7-24(32)16-22/h5-13,16-17,19,27H,14-15,18H2,1-4H3,(H,33,35)/t19-,27-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide?
(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 506.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 93334742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).