tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate

C28H35FN2O3 — CID 155390371

IUPACtert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C28H35FN2O3/c1-28(2,3)34-27(33)30-17-14-20(15-18-30)8-13-25(32)31-19-16-21-6-4-5-7-24(21)26(31)22-9-11-23(29)12-10-22/h4-7,9-12,20,26H,8,13-19H2,1-3H3/t26-/m0/s1
InChIKeyUQSIVUYIMGAMCV-SANMLTNESA-N
MW466.60 g/mol
LogP5.73
Rot. Bonds4

About tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 155390371) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID155390371
Molecular FormulaC28H35FN2O3
Molecular Weight466.60 g/mol
Exact Mass466.26
IUPAC Nametert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C28H35FN2O3/c1-28(2,3)34-27(33)30-17-14-20(15-18-30)8-13-25(32)31-19-16-21-6-4-5-7-24(21)26(31)22-9-11-23(29)12-10-22/h4-7,9-12,20,26H,8,13-19H2,1-3H3/t26-/m0/s1
InChIKeyUQSIVUYIMGAMCV-SANMLTNESA-N
XLogP5.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate 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

tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 175596649
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one
CID 167698452
tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]methyl]azetidine-1-carboxylate
CID 175596676
[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155391199
tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate
CID 163402133
(1-methylpiperidin-4-yl)methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397402
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
tert-butyl 6-amino-1,4-oxazepane-4-carboxylate;tert-butyl (6S)-6-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,4-oxazepane-4-carboxylate;tert-butyl (6R)-6-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,4-oxazepane-4-carboxylate;1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone;1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6R)-1,4-oxazepan-6-yl]ethanone;1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone;1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6R)-1,4-oxazepan-6-yl]ethanone
CID 167581444
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 155390371) is tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is UQSIVUYIMGAMCV-SANMLTNESA-N. The full InChI is InChI=1S/C28H35FN2O3/c1-28(2,3)34-27(33)30-17-14-20(15-18-30)8-13-25(32)31-19-16-21-6-4-5-7-24(21)26(31)22-9-11-23(29)12-10-22/h4-7,9-12,20,26H,8,13-19H2,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 466.60 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 155390371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).