(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone

C23H16ClFN2O — CID 46946591

IUPAC(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESO=C(c1ccc(F)c(C#Cc2ccccn2)c1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C23H16ClFN2O/c24-21-6-3-4-18-15-27(13-11-20(18)21)23(28)17-8-10-22(25)16(14-17)7-9-19-5-1-2-12-26-19/h1-6,8,10,12,14H,11,13,15H2
InChIKeyBWZHWBNVILACPD-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.47
Rot. Bonds1

About (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone

(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone (PubChem CID 46946591) has the molecular formula C23H16ClFN2O and a molecular weight of 390.85 g/mol. Its IUPAC name is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone.

Molecular Properties

Compound Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone
PubChem CID46946591
Molecular FormulaC23H16ClFN2O
Molecular Weight390.85 g/mol
Exact Mass390.09
IUPAC Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESO=C(c1ccc(F)c(C#Cc2ccccn2)c1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C23H16ClFN2O/c24-21-6-3-4-18-15-27(13-11-20(18)21)23(28)17-8-10-22(25)16(14-17)7-9-19-5-1-2-12-26-19/h1-6,8,10,12,14H,11,13,15H2
InChIKeyBWZHWBNVILACPD-UHFFFAOYSA-N
XLogP4.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46946792
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945593
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 122631379
7,8-dihydro-5H-1,6-naphthyridin-6-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213138
[4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69004760
1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one
CID 69001499
(4-amino-3-fluorophenyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 63188563
(4-bromo-3-chlorophenyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 81307787
4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288
(5-bromo-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945590
4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87487866

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone (CID 46946591) is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone.
What is the SMILES notation for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The canonical SMILES for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone is O=C(c1ccc(F)c(C#Cc2ccccn2)c1)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The InChIKey is BWZHWBNVILACPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O/c24-21-6-3-4-18-15-27(13-11-20(18)21)23(28)17-8-10-22(25)16(14-17)7-9-19-5-1-2-12-26-19/h1-6,8,10,12,14H,11,13,15H2.
What are the key properties of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone has a molecular weight of 390.85 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone is sourced from PubChem (CID 46946591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).