1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

C29H32FN3O3S — CID 93335851

IUPAC1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)N4CCCC4)cs3)cc2[C@H]1c1cccc(F)c1
InChIInChI=1S/C29H32FN3O3S/c1-29(2,3)28(35)33-14-11-19-9-10-22(16-23(19)26(33)20-7-6-8-21(30)15-20)36-17-25-31-24(18-37-25)27(34)32-12-4-5-13-32/h6-10,15-16,18,26H,4-5,11-14,17H2,1-3H3/t26-/m1/s1
InChIKeyZFAKHCNBLSRSTG-AREMUKBSSA-N
MW521.66 g/mol
LogP5.62
Rot. Bonds5

About 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 93335851) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID93335851
Molecular FormulaC29H32FN3O3S
Molecular Weight521.66 g/mol
Exact Mass521.21
IUPAC Name1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)N4CCCC4)cs3)cc2[C@H]1c1cccc(F)c1
InChIInChI=1S/C29H32FN3O3S/c1-29(2,3)28(35)33-14-11-19-9-10-22(16-23(19)26(33)20-7-6-8-21(30)15-20)36-17-25-31-24(18-37-25)27(34)32-12-4-5-13-32/h6-10,15-16,18,26H,4-5,11-14,17H2,1-3H3/t26-/m1/s1
InChIKeyZFAKHCNBLSRSTG-AREMUKBSSA-N
XLogP5.62
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 46057908
2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42860075
1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 98185058
cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42860584
N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42860460
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-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 93334935
cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42860586
2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42860065
2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 98183974
1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 92987902
3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 46058082

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (CID 93335851) is 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)N4CCCC4)cs3)cc2[C@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZFAKHCNBLSRSTG-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32FN3O3S/c1-29(2,3)28(35)33-14-11-19-9-10-22(16-23(19)26(33)20-7-6-8-21(30)15-20)36-17-25-31-24(18-37-25)27(34)32-12-4-5-13-32/h6-10,15-16,18,26H,4-5,11-14,17H2,1-3H3/t26-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 521.66 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 93335851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).