6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one

C90H66F2N9O5S2- — CID 158735345

IUPAC6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one
SMILESCc1cc(-c2ncc(-c3cccc(NS(=O)[O-])c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3c(c2)CC=NC3=O)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3c(c2)CC=NC3=O)c1.O=C1N=CCc2cc(-c3cccnc3-c3cccc(C4CC4)c3)ccc21
InChIInChI=1S/C25H18FN3O2S2.C23H18N2O.C21H15FN2O.C21H16N2O/c1-15-9-18(5-7-22(15)26)25-21(17-6-8-23-24(12-17)32-14-28-23)11-19(13-27-25)16-3-2-4-20(10-16)29-33(30)31;26-23-21-9-8-17(14-18(21)10-12-25-23)20-5-2-11-24-22(20)19-4-1-3-16(13-19)15-6-7-15;1-13-11-16(5-7-19(13)22)20-17(3-2-9-23-20)14-4-6-18-15(12-14)8-10-24-21(18)25;1-14-4-2-5-17(12-14)20-18(6-3-10-22-20)15-7-8-19-16(13-15)9-11-23-21(19)24/h2-14,29H,1H3,(H,30,31);1-5,8-9,11-15H,6-7,10H2;2-7,9-12H,8H2,1H3;2-8,10-13H,9H2,1H3/p-1
InChIKeyDAKARWWLYHKMHE-UHFFFAOYSA-M
MW1455.71 g/mol
LogP20.53
Rot. Bonds12

About 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one

6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one (PubChem CID 158735345) has the molecular formula C90H66F2N9O5S2- and a molecular weight of 1455.71 g/mol. Its IUPAC name is 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one
PubChem CID158735345
Molecular FormulaC90H66F2N9O5S2-
Molecular Weight1455.71 g/mol
Exact Mass1454.46
IUPAC Name6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one
SMILESCc1cc(-c2ncc(-c3cccc(NS(=O)[O-])c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3c(c2)CC=NC3=O)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3c(c2)CC=NC3=O)c1.O=C1N=CCc2cc(-c3cccnc3-c3cccc(C4CC4)c3)ccc21
InChIInChI=1S/C25H18FN3O2S2.C23H18N2O.C21H15FN2O.C21H16N2O/c1-15-9-18(5-7-22(15)26)25-21(17-6-8-23-24(12-17)32-14-28-23)11-19(13-27-25)16-3-2-4-20(10-16)29-33(30)31;26-23-21-9-8-17(14-18(21)10-12-25-23)20-5-2-11-24-22(20)19-4-1-3-16(13-19)15-6-7-15;1-13-11-16(5-7-19(13)22)20-17(3-2-9-23-20)14-4-6-18-15(12-14)8-10-24-21(18)25;1-14-4-2-5-17(12-14)20-18(6-3-10-22-20)15-7-8-19-16(13-15)9-11-23-21(19)24/h2-14,29H,1H3,(H,30,31);1-5,8-9,11-15H,6-7,10H2;2-7,9-12H,8H2,1H3;2-8,10-13H,9H2,1H3/p-1
InChIKeyDAKARWWLYHKMHE-UHFFFAOYSA-M
XLogP20.53
TPSA204.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.71
LogP ≤ 520.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzamide
CID 90094299
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
CID 146581324
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide
CID 146581589
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-phenylbenzamide;4-methylsulfanyl-2-phenyl-N-(3-pyridin-2-ylphenyl)benzamide
CID 144131853
6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3H-quinazolin-4-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one
CID 157916980
1-fluoro-4-(2-methylphenyl)-2-methylsulfonylbenzene;methane;2-methylidene-7-(2-propan-2-yl-3-pyridinyl)-1H-quinoline;2-methyl-5-(2-propan-2-yl-3-pyridinyl)-3H-isoindol-1-one;2-propan-2-ylpyridine;7-(2-propan-2-yl-3-pyridinyl)-2H-isoquinolin-1-one
CID 160912439
2-cyclopropyl-N-[4-(2-propan-2-yl-3-pyridinyl)phenyl]acetamide;N,N-diethyl-4-(2-propan-2-yl-3-pyridinyl)benzenesulfonamide;N,N-dimethyl-4-(2-propan-2-yl-3-pyridinyl)benzenesulfonamide;3-(3-fluorophenyl)-2-propan-2-ylpyridine;1-[2-fluoro-5-(3-propan-2-ylpyridazin-4-yl)phenyl]ethanone;3-(4-methylphenyl)-2-propan-2-ylpyridine;5-(2-propan-2-yl-3-pyridinyl)-1,3-benzothiazole
CID 161182676

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one?
The IUPAC name of 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one (CID 158735345) is 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one?
The canonical SMILES for 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one is Cc1cc(-c2ncc(-c3cccc(NS(=O)[O-])c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3c(c2)CC=NC3=O)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3c(c2)CC=NC3=O)c1.O=C1N=CCc2cc(-c3cccnc3-c3cccc(C4CC4)c3)ccc21.
What is the InChIKey of 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one?
The InChIKey is DAKARWWLYHKMHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18FN3O2S2.C23H18N2O.C21H15FN2O.C21H16N2O/c1-15-9-18(5-7-22(15)26)25-21(17-6-8-23-24(12-17)32-14-28-23)11-19(13-27-25)16-3-2-4-20(10-16)29-33(30)31;26-23-21-9-8-17(14-18(21)10-12-25-23)20-5-2-11-24-22(20)19-4-1-3-16(13-19)15-6-7-15;1-13-11-16(5-7-19(13)22)20-17(3-2-9-23-20)14-4-6-18-15(12-14)8-10-24-21(18)25;1-14-4-2-5-17(12-14)20-18(6-3-10-22-20)15-7-8-19-16(13-15)9-11-23-21(19)24/h2-14,29H,1H3,(H,30,31);1-5,8-9,11-15H,6-7,10H2;2-7,9-12H,8H2,1H3;2-8,10-13H,9H2,1H3/p-1.
What are the key properties of 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one?
6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one has a molecular weight of 1455.71 g/mol, XLogP of 20.53, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one is sourced from PubChem (CID 158735345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).