4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one

C19H16FN3O2 — CID 166185768

IUPAC4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCc2c(F)cccc2C1
InChIInChI=1S/C19H16FN3O2/c20-16-7-3-4-12-11-23(9-8-13(12)16)18(24)10-17-14-5-1-2-6-15(14)19(25)22-21-17/h1-7H,8-11H2,(H,22,25)
InChIKeyNYPKKYITDIIDIJ-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.19
Rot. Bonds2

About 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one

4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 166185768) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one
PubChem CID166185768
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCc2c(F)cccc2C1
InChIInChI=1S/C19H16FN3O2/c20-16-7-3-4-12-11-23(9-8-13(12)16)18(24)10-17-14-5-1-2-6-15(14)19(25)22-21-17/h1-7H,8-11H2,(H,22,25)
InChIKeyNYPKKYITDIIDIJ-UHFFFAOYSA-N
XLogP2.19
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2H-phthalazin-1-one
CID 4794809
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381
4-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 166196668
4-[2-oxo-2-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethyl]-2H-phthalazin-1-one
CID 16622943
4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 16671327
(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone
CID 90410954
4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 146125893
4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one
CID 168994485
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 51473384
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 4790924
2-fluoro-N'-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]benzohydrazide
CID 21213678

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one (CID 166185768) is 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one is O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCc2c(F)cccc2C1.
What is the InChIKey of 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one?
The InChIKey is NYPKKYITDIIDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c20-16-7-3-4-12-11-23(9-8-13(12)16)18(24)10-17-14-5-1-2-6-15(14)19(25)22-21-17/h1-7H,8-11H2,(H,22,25).
What are the key properties of 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one?
4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 337.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 166185768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).