5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one

C16H10FNO — CID 53321242

IUPAC5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C#Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H10FNO/c17-14-6-3-11(4-7-14)1-2-12-5-8-15-13(9-12)10-18-16(15)19/h3-9H,10H2,(H,18,19)
InChIKeyBDKCBNKKZXWGBC-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.47
Rot. Bonds

About 5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one

5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one (PubChem CID 53321242) has the molecular formula C16H10FNO and a molecular weight of 251.26 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one
PubChem CID53321242
Molecular FormulaC16H10FNO
Molecular Weight251.26 g/mol
Exact Mass251.07
IUPAC Name5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C#Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H10FNO/c17-14-6-3-11(4-7-14)1-2-12-5-8-15-13(9-12)10-18-16(15)19/h3-9H,10H2,(H,18,19)
InChIKeyBDKCBNKKZXWGBC-UHFFFAOYSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Phthalimidine
CID 10199
2-Benzylisoindolin-1-one
CID 1485883
13-Azahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-12-one
CID 9904731
VU0240382
CID 51346799
2-[(2-Fluorophenyl)methyl]isoindole-1,3-dione
CID 7688293
2-[2-(2,5-Dimethyl-phenyl)-2-oxo-ethyl]-2,3-dihydro-isoindol-1-one
CID 766181
2-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 973483
2,5-dimethyl-N-(4-phenylbutan-2-yl)benzamide
CID 4779664
N-(4-methylbenzyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 16193483
N-(2-cyclohex-1-en-1-ylethyl)-2-cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 16194355
(R)-9-ethynyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11336079
2-(4-Phenethylamino-butyl)-isoindole-1,3-dione
CID 14566697

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one (CID 53321242) is 5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(C#Cc3ccc(F)cc3)ccc21.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one?
The InChIKey is BDKCBNKKZXWGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO/c17-14-6-3-11(4-7-14)1-2-12-5-8-15-13(9-12)10-18-16(15)19/h3-9H,10H2,(H,18,19).
What are the key properties of 5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one?
5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one has a molecular weight of 251.26 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethynyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 53321242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).