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

C35H43F2N3O6 — CID 159495695

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CCNC2=O.CC/C(=C\F)COc1ccc2c(c1)CCN(C1CC1)C2=O
InChIInChI=1S/C18H23FN2O4.C17H20FNO2/c1-18(2,3)25-17(23)21-10-12(9-19)11-24-14-4-5-15-13(8-14)6-7-20-16(15)22;1-2-12(10-18)11-21-15-5-6-16-13(9-15)7-8-19(17(16)20)14-3-4-14/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,22)(H,21,23);5-6,9-10,14H,2-4,7-8,11H2,1H3/b12-9+;12-10+
InChIKeyLYTFOCJUXUHQPF-KZKSOASRSA-N
MW639.74 g/mol
LogP6.22
Rot. Bonds10

About 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

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 (PubChem CID 159495695) has the molecular formula C35H43F2N3O6 and a molecular weight of 639.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159495695
Molecular FormulaC35H43F2N3O6
Molecular Weight639.74 g/mol
Exact Mass639.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CCNC2=O.CC/C(=C\F)COc1ccc2c(c1)CCN(C1CC1)C2=O
InChIInChI=1S/C18H23FN2O4.C17H20FNO2/c1-18(2,3)25-17(23)21-10-12(9-19)11-24-14-4-5-15-13(8-14)6-7-20-16(15)22;1-2-12(10-18)11-21-15-5-6-16-13(9-15)7-8-19(17(16)20)14-3-4-14/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,22)(H,21,23);5-6,9-10,14H,2-4,7-8,11H2,1H3/b12-9+;12-10+
InChIKeyLYTFOCJUXUHQPF-KZKSOASRSA-N
XLogP6.22
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 138670768
2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743
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-[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
N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide
CID 167654521
tert-butyl N-[(E)-2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637393
2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 167556635
2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one
CID 160534740
2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
CID 167693935
tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CCNC2=O.CC/C(=C\F)COc1ccc2c(c1)CCN(C1CC1)C2=O.
What is the InChIKey of 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?
The InChIKey is LYTFOCJUXUHQPF-KZKSOASRSA-N. The full InChI is InChI=1S/C18H23FN2O4.C17H20FNO2/c1-18(2,3)25-17(23)21-10-12(9-19)11-24-14-4-5-15-13(8-14)6-7-20-16(15)22;1-2-12(10-18)11-21-15-5-6-16-13(9-15)7-8-19(17(16)20)14-3-4-14/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,22)(H,21,23);5-6,9-10,14H,2-4,7-8,11H2,1H3/b12-9+;12-10+.
What are the key properties of 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?
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 has a molecular weight of 639.74 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159495695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).