(3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone

C24H21FN4O — CID 118660824

IUPAC(3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone
SMILESCn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(C)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C24H21FN4O/c1-24(25)14-29(15-24)23(30)18-7-8-19-10-26-12-22(21(19)9-18)17-5-3-16(4-6-17)20-11-27-28(2)13-20/h3-13H,14-15H2,1-2H3
InChIKeyOJYLMNBIBIZDJW-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.49
Rot. Bonds3

About (3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone

(3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone (PubChem CID 118660824) has the molecular formula C24H21FN4O and a molecular weight of 400.46 g/mol. Its IUPAC name is (3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone
PubChem CID118660824
Molecular FormulaC24H21FN4O
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC Name(3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone
SMILESCn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(C)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C24H21FN4O/c1-24(25)14-29(15-24)23(30)18-7-8-19-10-26-12-22(21(19)9-18)17-5-3-16(4-6-17)20-11-27-28(2)13-20/h3-13H,14-15H2,1-2H3
InChIKeyOJYLMNBIBIZDJW-UHFFFAOYSA-N
XLogP4.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]methanone
CID 118660717
[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone
CID 118660876
[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone
CID 118660637
1-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]pyrrolidin-3-one
CID 118660770
2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]benzenesulfonamide
CID 118665723
N-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]cyclopropanesulfonamide
CID 118660739
5-methyl-1-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]pyrrolidin-2-one
CID 118660683
1-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]piperidin-3-one
CID 158049247
(3-methoxyazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]quinolin-6-yl]methanone
CID 137490309
azetidin-1-yl-[3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]methanone
CID 137490311
2-(1-methylpyrazol-3-yl)-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridine
CID 127044488
benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane
CID 143921233

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone?
The IUPAC name of (3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone (CID 118660824) is (3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone.
What is the SMILES notation for (3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone?
The canonical SMILES for (3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone is Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(C)(F)C5)cc34)cc2)cn1.
What is the InChIKey of (3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone?
The InChIKey is OJYLMNBIBIZDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O/c1-24(25)14-29(15-24)23(30)18-7-8-19-10-26-12-22(21(19)9-18)17-5-3-16(4-6-17)20-11-27-28(2)13-20/h3-13H,14-15H2,1-2H3.
What are the key properties of (3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone?
(3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone has a molecular weight of 400.46 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone is sourced from PubChem (CID 118660824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).