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

C28H35FN2O3 — CID 93291792

IUPAC1-[(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
SMILESCC[C@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CCCC1
InChIInChI=1S/C28H35FN2O3/c1-5-24(26(32)30-14-6-7-15-30)34-22-12-11-19-13-16-31(27(33)28(2,3)4)25(23(19)18-22)20-9-8-10-21(29)17-20/h8-12,17-18,24-25H,5-7,13-16H2,1-4H3/t24-,25-/m0/s1
InChIKeyMJHUFZTWBDXEEH-DQEYMECFSA-N
MW466.60 g/mol
LogP5.13
Rot. Bonds5

About 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

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 (PubChem CID 93291792) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID93291792
Molecular FormulaC28H35FN2O3
Molecular Weight466.60 g/mol
Exact Mass466.26
IUPAC Name1-[(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
SMILESCC[C@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CCCC1
InChIInChI=1S/C28H35FN2O3/c1-5-24(26(32)30-14-6-7-15-30)34-22-12-11-19-13-16-31(27(33)28(2,3)4)25(23(19)18-22)20-9-8-10-21(29)17-20/h8-12,17-18,24-25H,5-7,13-16H2,1-4H3/t24-,25-/m0/s1
InChIKeyMJHUFZTWBDXEEH-DQEYMECFSA-N
XLogP5.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(2R)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93335323
(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
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-[(4-fluorophenyl)methyl]propanamide
CID 93334742
1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92987860
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
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylbutanamide
CID 93334634
2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46060579
(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)-N-cyclopropyl-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335533

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CCCC1.
What is the InChIKey of 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?
The InChIKey is MJHUFZTWBDXEEH-DQEYMECFSA-N. The full InChI is InChI=1S/C28H35FN2O3/c1-5-24(26(32)30-14-6-7-15-30)34-22-12-11-19-13-16-31(27(33)28(2,3)4)25(23(19)18-22)20-9-8-10-21(29)17-20/h8-12,17-18,24-25H,5-7,13-16H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.60 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93291792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).