tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H23ClFNO2 — CID 134952662

IUPACtert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)cc2[C@H]1/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H23ClFNO2/c1-22(2,3)27-21(26)25-13-12-16-7-8-17(23)14-19(16)20(25)11-6-15-4-9-18(24)10-5-15/h4-11,14,20H,12-13H2,1-3H3/b11-6+/t20-/m1/s1
InChIKeyNSKSWBQBWLQAJI-HSSRVXSRSA-N
MW387.88 g/mol
LogP6.03
Rot. Bonds2

About tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 134952662) has the molecular formula C22H23ClFNO2 and a molecular weight of 387.88 g/mol. Its IUPAC name is tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID134952662
Molecular FormulaC22H23ClFNO2
Molecular Weight387.88 g/mol
Exact Mass387.14
IUPAC Nametert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)cc2[C@H]1/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H23ClFNO2/c1-22(2,3)27-21(26)25-13-12-16-7-8-17(23)14-19(16)20(25)11-6-15-4-9-18(24)10-5-15/h4-11,14,20H,12-13H2,1-3H3/b11-6+/t20-/m1/s1
InChIKeyNSKSWBQBWLQAJI-HSSRVXSRSA-N
XLogP6.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.88
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 71656797
Tert-butyl 4-[(4-chlorophenyl)(phenyl)methyl]piperazine-1-carboxylate
CID 10110730
(S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid 2-methylpropan-2-yl ester
CID 67079183
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
1,1-Dimethylethyl 4-[{[2-(trifluoromethyl)-3-chlorophenyl]methyl}(2-methylpropyl)amino]-piperidine-1-carboxylate
CID 57428698
methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 57499811
methyl N-[(4-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 57499812
[3-(4-Chloro-phenyl)-prop-2-ynyl]-(3,4-difluoro-benzyl)-carbamic acid tert-butyl ester
CID 58952079
tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate
CID 58952285
tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
CID 59323061
tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323092
tert-butyl N-[3-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
CID 59323185

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 134952662) is tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Cl)cc2[C@H]1/C=C/c1ccc(F)cc1.
What is the InChIKey of tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NSKSWBQBWLQAJI-HSSRVXSRSA-N. The full InChI is InChI=1S/C22H23ClFNO2/c1-22(2,3)27-21(26)25-13-12-16-7-8-17(23)14-19(16)20(25)11-6-15-4-9-18(24)10-5-15/h4-11,14,20H,12-13H2,1-3H3/b11-6+/t20-/m1/s1.
What are the key properties of tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 387.88 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 134952662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).