6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one

C18H23FN2O3 — CID 142613331

IUPAC6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C/F)COc1ccc2c(c1)CCN(C1CCOCC1)C2=O
InChIInChI=1S/C18H23FN2O3/c19-10-13(11-20)12-24-16-1-2-17-14(9-16)3-6-21(18(17)22)15-4-7-23-8-5-15/h1-2,9-10,15H,3-8,11-12,20H2/b13-10-
InChIKeyFRNVWLVHOPPEPZ-RAXLEYEMSA-N
MW334.39 g/mol
LogP2.05
Rot. Bonds5

About 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one

6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 142613331) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID142613331
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C/F)COc1ccc2c(c1)CCN(C1CCOCC1)C2=O
InChIInChI=1S/C18H23FN2O3/c19-10-13(11-20)12-24-16-1-2-17-14(9-16)3-6-21(18(17)22)15-4-7-23-8-5-15/h1-2,9-10,15H,3-8,11-12,20H2/b13-10-
InChIKeyFRNVWLVHOPPEPZ-RAXLEYEMSA-N
XLogP2.05
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one (CID 142613331) is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one is NC/C(=C/F)COc1ccc2c(c1)CCN(C1CCOCC1)C2=O.
What is the InChIKey of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is FRNVWLVHOPPEPZ-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H23FN2O3/c19-10-13(11-20)12-24-16-1-2-17-14(9-16)3-6-21(18(17)22)15-4-7-23-8-5-15/h1-2,9-10,15H,3-8,11-12,20H2/b13-10-.
What are the key properties of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one?
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 334.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 142613331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).