tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride

C67H80ClF3N6O7 — CID 160511754

IUPACtert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride
SMILESCC(C)(C)OC(=O)NC/C(=C/F)COc1ccc2c(c1)CCN(c1ccccc1)C2.CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccc1)C2.Cl.NC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccc1)C2
InChIInChI=1S/2C24H29FN2O3.C19H21FN2O.ClH/c2*1-24(2,3)30-23(28)26-15-18(14-25)17-29-22-10-9-20-16-27(12-11-19(20)13-22)21-7-5-4-6-8-21;20-11-15(12-21)14-23-19-7-6-17-13-22(9-8-16(17)10-19)18-4-2-1-3-5-18;/h2*4-10,13-14H,11-12,15-17H2,1-3H3,(H,26,28);1-7,10-11H,8-9,12-14,21H2;1H/b18-14+;18-14-;15-11+;
InChIKeyUQYRSQGQDPZRTB-LMLLIXTKSA-N
MW1173.86 g/mol
LogP13.87
Rot. Bonds17

About tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride

tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride (PubChem CID 160511754) has the molecular formula C67H80ClF3N6O7 and a molecular weight of 1173.86 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride
PubChem CID160511754
Molecular FormulaC67H80ClF3N6O7
Molecular Weight1173.86 g/mol
Exact Mass1172.57
IUPAC Nametert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride
SMILESCC(C)(C)OC(=O)NC/C(=C/F)COc1ccc2c(c1)CCN(c1ccccc1)C2.CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccc1)C2.Cl.NC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccc1)C2
InChIInChI=1S/2C24H29FN2O3.C19H21FN2O.ClH/c2*1-24(2,3)30-23(28)26-15-18(14-25)17-29-22-10-9-20-16-27(12-11-19(20)13-22)21-7-5-4-6-8-21;20-11-15(12-21)14-23-19-7-6-17-13-22(9-8-16(17)10-19)18-4-2-1-3-5-18;/h2*4-10,13-14H,11-12,15-17H2,1-3H3,(H,26,28);1-7,10-11H,8-9,12-14,21H2;1H/b18-14+;18-14-;15-11+;
InChIKeyUQYRSQGQDPZRTB-LMLLIXTKSA-N
XLogP13.87
TPSA140.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.86
LogP ≤ 513.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 155645218
2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 155339193
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 155349003
tert-butyl N-[(E)-3-fluoro-2-[[2-(2-methylsulfonylethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 155337221
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 138670768
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;2-cyclopropyl-6-[(2E)-2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 159495695
tert-butyl N-[(E)-2-[[2-(benzenesulfonamido)quinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492899
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride (CID 160511754) is tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride is CC(C)(C)OC(=O)NC/C(=C/F)COc1ccc2c(c1)CCN(c1ccccc1)C2.CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccc1)C2.Cl.NC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccc1)C2.
What is the InChIKey of tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is UQYRSQGQDPZRTB-LMLLIXTKSA-N. The full InChI is InChI=1S/2C24H29FN2O3.C19H21FN2O.ClH/c2*1-24(2,3)30-23(28)26-15-18(14-25)17-29-22-10-9-20-16-27(12-11-19(20)13-22)21-7-5-4-6-8-21;20-11-15(12-21)14-23-19-7-6-17-13-22(9-8-16(17)10-19)18-4-2-1-3-5-18;/h2*4-10,13-14H,11-12,15-17H2,1-3H3,(H,26,28);1-7,10-11H,8-9,12-14,21H2;1H/b18-14+;18-14-;15-11+;.
What are the key properties of tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride?
tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 1173.86 g/mol, XLogP of 13.87, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 160511754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).