(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone

C23H17FN2O2 — CID 46945593

IUPAC(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2Cc3cccc(F)c3C2)cc1C#Cc1ccccn1
InChIInChI=1S/C23H17FN2O2/c1-28-22-11-9-17(13-16(22)8-10-19-6-2-3-12-25-19)23(27)26-14-18-5-4-7-21(24)20(18)15-26/h2-7,9,11-13H,14-15H2,1H3
InChIKeyHAFAHXHSZNZDNF-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.79
Rot. Bonds2

About (4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone

(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone (PubChem CID 46945593) has the molecular formula C23H17FN2O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is (4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone.

Molecular Properties

Compound Name(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
PubChem CID46945593
Molecular FormulaC23H17FN2O2
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC Name(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2Cc3cccc(F)c3C2)cc1C#Cc1ccccn1
InChIInChI=1S/C23H17FN2O2/c1-28-22-11-9-17(13-16(22)8-10-19-6-2-3-12-25-19)23(27)26-14-18-5-4-7-21(24)20(18)15-26/h2-7,9,11-13H,14-15H2,1H3
InChIKeyHAFAHXHSZNZDNF-UHFFFAOYSA-N
XLogP3.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945590
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69001308
4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 46946002
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46946792
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46946591
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884
1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one
CID 69001499
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The IUPAC name of (4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone (CID 46945593) is (4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone.
What is the SMILES notation for (4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The canonical SMILES for (4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone is COc1ccc(C(=O)N2Cc3cccc(F)c3C2)cc1C#Cc1ccccn1.
What is the InChIKey of (4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The InChIKey is HAFAHXHSZNZDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2/c1-28-22-11-9-17(13-16(22)8-10-19-6-2-3-12-25-19)23(27)26-14-18-5-4-7-21(24)20(18)15-26/h2-7,9,11-13H,14-15H2,1H3.
What are the key properties of (4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone has a molecular weight of 372.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone is sourced from PubChem (CID 46945593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).