tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate

C24H26F2N2O4 — CID 155645218

IUPACtert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc2c(c1)CCN(c1cccc(F)c1)C2=O
InChIInChI=1S/C24H26F2N2O4/c1-24(2,3)32-23(30)27-14-16(13-25)15-31-20-7-8-21-17(11-20)9-10-28(22(21)29)19-6-4-5-18(26)12-19/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,27,30)
InChIKeyZMTFLWJROAXTTH-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.79
Rot. Bonds6

About tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 155645218) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID155645218
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Nametert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc2c(c1)CCN(c1cccc(F)c1)C2=O
InChIInChI=1S/C24H26F2N2O4/c1-24(2,3)32-23(30)27-14-16(13-25)15-31-20-7-8-21-17(11-20)9-10-28(22(21)29)19-6-4-5-18(26)12-19/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,27,30)
InChIKeyZMTFLWJROAXTTH-UHFFFAOYSA-N
XLogP4.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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
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-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 138670768
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
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one
CID 142613419
[(E)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 155724438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate (CID 155645218) is tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)COc1ccc2c(c1)CCN(c1cccc(F)c1)C2=O.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is ZMTFLWJROAXTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O4/c1-24(2,3)32-23(30)27-14-16(13-25)15-31-20-7-8-21-17(11-20)9-10-28(22(21)29)19-6-4-5-18(26)12-19/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 444.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 155645218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).