tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

C25H26FN3O4 — CID 155349003

IUPACtert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C/F)COc1ccc2c(c1)CCN(c1ccc(C#N)cc1)C2=O
InChIInChI=1S/C25H26FN3O4/c1-25(2,3)33-24(31)28-15-18(13-26)16-32-21-8-9-22-19(12-21)10-11-29(23(22)30)20-6-4-17(14-27)5-7-20/h4-9,12-13H,10-11,15-16H2,1-3H3,(H,28,31)/b18-13-
InChIKeyFLSXDQWHYVSWRW-AQTBWJFISA-N
MW451.50 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 155349003) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID155349003
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Nametert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C/F)COc1ccc2c(c1)CCN(c1ccc(C#N)cc1)C2=O
InChIInChI=1S/C25H26FN3O4/c1-25(2,3)33-24(31)28-15-18(13-26)16-32-21-8-9-22-19(12-21)10-11-29(23(22)30)20-6-4-17(14-27)5-7-20/h4-9,12-13H,10-11,15-16H2,1-3H3,(H,28,31)/b18-13-
InChIKeyFLSXDQWHYVSWRW-AQTBWJFISA-N
XLogP4.52
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (CID 155349003) is tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C/F)COc1ccc2c(c1)CCN(c1ccc(C#N)cc1)C2=O.
What is the InChIKey of tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is FLSXDQWHYVSWRW-AQTBWJFISA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-25(2,3)33-24(31)28-15-18(13-26)16-32-21-8-9-22-19(12-21)10-11-29(23(22)30)20-6-4-17(14-27)5-7-20/h4-9,12-13H,10-11,15-16H2,1-3H3,(H,28,31)/b18-13-.
What are the key properties of tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 451.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 155349003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).