tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H23ClFNO2 — CID 178141787

IUPACtert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cc3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C21H23ClFNO2/c1-21(2,3)26-20(25)24-10-9-15-8-7-14(11-16(15)13-24)12-17-18(22)5-4-6-19(17)23/h4-8,11H,9-10,12-13H2,1-3H3
InChIKeyQHOGCIDNTVEJCO-UHFFFAOYSA-N
MW375.87 g/mol
LogP5.36
Rot. Bonds2

About tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 178141787) has the molecular formula C21H23ClFNO2 and a molecular weight of 375.87 g/mol. Its IUPAC name is tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID178141787
Molecular FormulaC21H23ClFNO2
Molecular Weight375.87 g/mol
Exact Mass375.14
IUPAC Nametert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cc3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C21H23ClFNO2/c1-21(2,3)26-20(25)24-10-9-15-8-7-14(11-16(15)13-24)12-17-18(22)5-4-6-19(17)23/h4-8,11H,9-10,12-13H2,1-3H3
InChIKeyQHOGCIDNTVEJCO-UHFFFAOYSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.87
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736162
tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952662
tert-butyl (1S)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168353562
Methyl 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 134799821
1-[5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 49787508
methyl N-[(2-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 57499810
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-iodophenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 57692975
Tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 58662793
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-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323475
tert-Butyl 1-(4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 59536379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 178141787) is tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Cc3c(F)cccc3Cl)cc2C1.
What is the InChIKey of tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QHOGCIDNTVEJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO2/c1-21(2,3)26-20(25)24-10-9-15-8-7-14(11-16(15)13-24)12-17-18(22)5-4-6-19(17)23/h4-8,11H,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 375.87 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 178141787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).