6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

C17H18FN3O3 — CID 155349030

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C\F)COc1ccc2c(c1)CCN(Cc1cnoc1)C2=O
InChIInChI=1S/C17H18FN3O3/c18-6-12(7-19)10-23-15-1-2-16-14(5-15)3-4-21(17(16)22)9-13-8-20-24-11-13/h1-2,5-6,8,11H,3-4,7,9-10,19H2/b12-6+
InChIKeyTVVCKTOJTZYRCB-WUXMJOGZSA-N
MW331.35 g/mol
LogP2.06
Rot. Bonds6

About 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 155349030) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID155349030
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C\F)COc1ccc2c(c1)CCN(Cc1cnoc1)C2=O
InChIInChI=1S/C17H18FN3O3/c18-6-12(7-19)10-23-15-1-2-16-14(5-15)3-4-21(17(16)22)9-13-8-20-24-11-13/h1-2,5-6,8,11H,3-4,7,9-10,19H2/b12-6+
InChIKeyTVVCKTOJTZYRCB-WUXMJOGZSA-N
XLogP2.06
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 155349030) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one is NC/C(=C\F)COc1ccc2c(c1)CCN(Cc1cnoc1)C2=O.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is TVVCKTOJTZYRCB-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-6-12(7-19)10-23-15-1-2-16-14(5-15)3-4-21(17(16)22)9-13-8-20-24-11-13/h1-2,5-6,8,11H,3-4,7,9-10,19H2/b12-6+.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 331.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 155349030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).