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

C75H80FN7O4S — CID 160912439

About 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

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 (PubChem CID 160912439) has the molecular formula C75H80FN7O4S and a molecular weight of 1194.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160912439
• Molecular Formula: C75H80FN7O4S
• Molecular Weight: 1194.57 g/mol
• Exact Mass: 1193.60
• IUPAC Name: 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
• SMILES: C.C=C1C=Cc2ccc(-c3cccnc3C(C)C)cc2N1.CC(C)c1ccccn1.CC(C)c1ncccc1-c1ccc2c(c1)CN(C)C2=O.CC(C)c1ncccc1-c1ccc2cc[nH]c(=O)c2c1.Cc1ccccc1-c1ccc(F)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C18H18N2.C17H18N2O.C17H16N2O.C14H13FO2S.C8H11N.CH4/c1-12(2)18-16(5-4-10-19-18)15-9-8-14-7-6-13(3)20-17(14)11-15;1-11(2)16-14(5-4-8-18-16)12-6-7-15-13(9-12)10-19(3)17(15)20;1-11(2)16-14(4-3-8-18-16)13-6-5-12-7-9-19-17(20)15(12)10-13;1-10-5-3-4-6-12(10)11-7-8-13(15)14(9-11)18(2,16)17;1-7(2)8-5-3-4-6-9-8;/h4-12,20H,3H2,1-2H3;4-9,11H,10H2,1-3H3;3-11H,1-2H3,(H,19,20);3-9H,1-2H3;3-7H,1-2H3;1H4
• InChIKey: SQYVMSWTMRQICD-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 150.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1194.57
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C=C1C=Cc2ccc(-c3cccnc3C(C)C)cc2N1.CC(C)c1ccccn1.CC(C)c1ncccc1-c1ccc2c(c1)CN(C)C2=O.CC(C)c1ncccc1-c1ccc2cc[nH]c(=O)c2c1.Cc1ccccc1-c1ccc(F)c(S(C)(=O)=O)c1.

What is the InChIKey of 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?

The InChIKey is SQYVMSWTMRQICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2.C17H18N2O.C17H16N2O.C14H13FO2S.C8H11N.CH4/c1-12(2)18-16(5-4-10-19-18)15-9-8-14-7-6-13(3)20-17(14)11-15;1-11(2)16-14(5-4-8-18-16)12-6-7-15-13(9-12)10-19(3)17(15)20;1-11(2)16-14(4-3-8-18-16)13-6-5-12-7-9-19-17(20)15(12)10-13;1-10-5-3-4-6-12(10)11-7-8-13(15)14(9-11)18(2,16)17;1-7(2)8-5-3-4-6-9-8;/h4-12,20H,3H2,1-2H3;4-9,11H,10H2,1-3H3;3-11H,1-2H3,(H,19,20);3-9H,1-2H3;3-7H,1-2H3;1H4.

What are the key properties of 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?

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 has a molecular weight of 1194.57 g/mol, XLogP of 18.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160912439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).