ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C17H21FN2O4 — CID 142613378

IUPACethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(OC/C(=C\F)CN)ccc2C1=O
InChIInChI=1S/C17H21FN2O4/c1-2-23-16(21)10-20-6-5-13-7-14(3-4-15(13)17(20)22)24-11-12(8-18)9-19/h3-4,7-8H,2,5-6,9-11,19H2,1H3/b12-8-
InChIKeyROZFEVUDVYQMKM-WQLSENKSSA-N
MW336.36 g/mol
LogP1.44
Rot. Bonds7

About ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 142613378) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID142613378
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Nameethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(OC/C(=C\F)CN)ccc2C1=O
InChIInChI=1S/C17H21FN2O4/c1-2-23-16(21)10-20-6-5-13-7-14(3-4-15(13)17(20)22)24-11-12(8-18)9-19/h3-4,7-8H,2,5-6,9-11,19H2,1H3/b12-8-
InChIKeyROZFEVUDVYQMKM-WQLSENKSSA-N
XLogP1.44
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 142613378) is ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(OC/C(=C\F)CN)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is ROZFEVUDVYQMKM-WQLSENKSSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-2-23-16(21)10-20-6-5-13-7-14(3-4-15(13)17(20)22)24-11-12(8-18)9-19/h3-4,7-8H,2,5-6,9-11,19H2,1H3/b12-8-.
What are the key properties of ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 336.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 142613378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).