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

C15H19FN2O2 — CID 146427565

IUPAC6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
SMILESCC1(C)Cc2cc(OC/C(=C\F)CN)ccc2C(=O)N1
InChIInChI=1S/C15H19FN2O2/c1-15(2)6-11-5-12(20-9-10(7-16)8-17)3-4-13(11)14(19)18-15/h3-5,7H,6,8-9,17H2,1-2H3,(H,18,19)/b10-7-
InChIKeyIAGYOBCSNNYLEC-YFHOEESVSA-N
MW278.33 g/mol
LogP1.94
Rot. Bonds4

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

6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one (PubChem CID 146427565) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
PubChem CID146427565
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
SMILESCC1(C)Cc2cc(OC/C(=C\F)CN)ccc2C(=O)N1
InChIInChI=1S/C15H19FN2O2/c1-15(2)6-11-5-12(20-9-10(7-16)8-17)3-4-13(11)14(19)18-15/h3-5,7H,6,8-9,17H2,1-2H3,(H,18,19)/b10-7-
InChIKeyIAGYOBCSNNYLEC-YFHOEESVSA-N
XLogP1.94
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one (CID 146427565) is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one is CC1(C)Cc2cc(OC/C(=C\F)CN)ccc2C(=O)N1.
What is the InChIKey of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one?
The InChIKey is IAGYOBCSNNYLEC-YFHOEESVSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-15(2)6-11-5-12(20-9-10(7-16)8-17)3-4-13(11)14(19)18-15/h3-5,7H,6,8-9,17H2,1-2H3,(H,18,19)/b10-7-.
What are the key properties of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one?
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one has a molecular weight of 278.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 146427565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).