(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide

C19H19FN2O3 — CID 69038301

IUPAC(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)N1CCc2cc(OCc3cccc(F)c3)ccc2C1=O
InChIInChI=1S/C19H19FN2O3/c1-12(18(21)23)22-8-7-14-10-16(5-6-17(14)19(22)24)25-11-13-3-2-4-15(20)9-13/h2-6,9-10,12H,7-8,11H2,1H3,(H2,21,23)/t12-/m0/s1
InChIKeyDLBZEIVJJZYTLW-LBPRGKRZSA-N
MW342.37 g/mol
LogP2.28
Rot. Bonds5

About (2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide

(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide (PubChem CID 69038301) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is (2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
PubChem CID69038301
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)N1CCc2cc(OCc3cccc(F)c3)ccc2C1=O
InChIInChI=1S/C19H19FN2O3/c1-12(18(21)23)22-8-7-14-10-16(5-6-17(14)19(22)24)25-11-13-3-2-4-15(20)9-13/h2-6,9-10,12H,7-8,11H2,1H3,(H2,21,23)/t12-/m0/s1
InChIKeyDLBZEIVJJZYTLW-LBPRGKRZSA-N
XLogP2.28
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The IUPAC name of (2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide (CID 69038301) is (2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide is C[C@@H](C(N)=O)N1CCc2cc(OCc3cccc(F)c3)ccc2C1=O.
What is the InChIKey of (2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The InChIKey is DLBZEIVJJZYTLW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-12(18(21)23)22-8-7-14-10-16(5-6-17(14)19(22)24)25-11-13-3-2-4-15(20)9-13/h2-6,9-10,12H,7-8,11H2,1H3,(H2,21,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide has a molecular weight of 342.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide is sourced from PubChem (CID 69038301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).