(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one

C16H12FNO2 — CID 164681162

IUPAC(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one
SMILESO=C(C[C@@H]1NC(=O)c2cccc(F)c21)c1ccccc1
InChIInChI=1S/C16H12FNO2/c17-12-8-4-7-11-15(12)13(18-16(11)20)9-14(19)10-5-2-1-3-6-10/h1-8,13H,9H2,(H,18,20)/t13-/m0/s1
InChIKeyORIARGYOUMNQPD-ZDUSSCGKSA-N
MW269.27 g/mol
LogP2.88
Rot. Bonds3

About (3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one

(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one (PubChem CID 164681162) has the molecular formula C16H12FNO2 and a molecular weight of 269.27 g/mol. Its IUPAC name is (3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one
PubChem CID164681162
Molecular FormulaC16H12FNO2
Molecular Weight269.27 g/mol
Exact Mass269.09
IUPAC Name(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one
SMILESO=C(C[C@@H]1NC(=O)c2cccc(F)c21)c1ccccc1
InChIInChI=1S/C16H12FNO2/c17-12-8-4-7-11-15(12)13(18-16(11)20)9-14(19)10-5-2-1-3-6-10/h1-8,13H,9H2,(H,18,20)/t13-/m0/s1
InChIKeyORIARGYOUMNQPD-ZDUSSCGKSA-N
XLogP2.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenacyl-2,3-dihydroisoindol-1-one
CID 10857928
(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681172
3,4-difluoro-2,3-dihydroisoindol-1-one
CID 23221400
(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681160
5-phenacylimidazolidine-2,4-dione
CID 15716927
3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride
CID 23221399
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681170
(3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681151
3-cyclopentyl-4-fluoro-2,3-dihydroisoindol-1-one
CID 84735172
(7-fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate
CID 22025510
5-phenacyl-6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 56692518
4-fluoro-3-pyridin-3-yl-2,3-dihydroisoindol-1-one
CID 139404653

Frequently Asked Questions

What is the IUPAC name of (3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one (CID 164681162) is (3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one is O=C(C[C@@H]1NC(=O)c2cccc(F)c21)c1ccccc1.
What is the InChIKey of (3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one?
The InChIKey is ORIARGYOUMNQPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-12-8-4-7-11-15(12)13(18-16(11)20)9-14(19)10-5-2-1-3-6-10/h1-8,13H,9H2,(H,18,20)/t13-/m0/s1.
What are the key properties of (3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one?
(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one has a molecular weight of 269.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164681162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).