1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one

C154H138ClF5N12O15 — CID 158654245

About 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one

1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one (PubChem CID 158654245) has the molecular formula C154H138ClF5N12O15 and a molecular weight of 2527.31 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one
• PubChem CID: 158654245
• Molecular Formula: C154H138ClF5N12O15
• Molecular Weight: 2527.31 g/mol
• Exact Mass: 2525.00
• IUPAC Name: 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one
• SMILES: CC(C)C(=O)Cc1ccc(-c2nc3ccc(F)cc3o2)cc1.CC(C)C(=O)Cc1ccc(-c2nc3ccc(F)cc3o2)cc1.CC(C)C(=O)Cc1ccc(-c2nc3ccccc3o2)cc1.CC(C)C(=O)Cc1ccc(-c2nc3ncccc3o2)cc1.CC(C)C(=O)Cc1ccc(C#Cc2cn(C)c3ccccc23)cc1.CC(C)C(=O)Cc1ccc2c(c1)c(-c1nc3ccccc3o1)nn2C.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4cc(F)ccc34)oc2c1F.CC(C)C(=O)Cc1ccc2nc(C#Cc3ccccc3Cl)oc2c1F
• InChI: InChI=1S/C22H21NO.C21H18F2N2O2.C20H15ClFNO2.C20H19N3O2.2C18H16FNO2.C18H17NO2.C17H16N2O2/c1-16(2)22(24)14-18-10-8-17(9-11-18)12-13-19-15-23(3)21-7-5-4-6-20(19)21;1-11(2)18(26)8-12-4-7-16-20(19(12)23)27-21(24-16)15-10-25(3)17-9-13(22)5-6-14(15)17;1-12(2)17(24)11-14-7-9-16-20(19(14)22)25-18(23-16)10-8-13-5-3-4-6-15(13)21;1-12(2)17(24)11-13-8-9-16-14(10-13)19(22-23(16)3)20-21-15-6-4-5-7-18(15)25-20;2*1-11(2)16(21)9-12-3-5-13(6-4-12)18-20-15-8-7-14(19)10-17(15)22-18;1-12(2)16(20)11-13-7-9-14(10-8-13)18-19-15-5-3-4-6-17(15)21-18;1-11(2)14(20)10-12-5-7-13(8-6-12)17-19-16-15(21-17)4-3-9-18-16/h4-11,15-16H,14H2,1-3H3;4-7,9-11H,8H2,1-3H3;3-7,9,12H,11H2,1-2H3;4-10,12H,11H2,1-3H3;2*3-8,10-11H,9H2,1-2H3;3-10,12H,11H2,1-2H3;3-9,11H,10H2,1-2H3
• InChIKey: IBXWQXXVCXAQME-UHFFFAOYSA-N
• XLogP: 35.04
• TPSA: 359.34 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2527.31
LogP ≤ 5	35.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one?

The IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one (CID 158654245) is 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one.

What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one?

The canonical SMILES for 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one is CC(C)C(=O)Cc1ccc(-c2nc3ccc(F)cc3o2)cc1.CC(C)C(=O)Cc1ccc(-c2nc3ccc(F)cc3o2)cc1.CC(C)C(=O)Cc1ccc(-c2nc3ccccc3o2)cc1.CC(C)C(=O)Cc1ccc(-c2nc3ncccc3o2)cc1.CC(C)C(=O)Cc1ccc(C#Cc2cn(C)c3ccccc23)cc1.CC(C)C(=O)Cc1ccc2c(c1)c(-c1nc3ccccc3o1)nn2C.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4cc(F)ccc34)oc2c1F.CC(C)C(=O)Cc1ccc2nc(C#Cc3ccccc3Cl)oc2c1F.

What is the InChIKey of 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one?

The InChIKey is IBXWQXXVCXAQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO.C21H18F2N2O2.C20H15ClFNO2.C20H19N3O2.2C18H16FNO2.C18H17NO2.C17H16N2O2/c1-16(2)22(24)14-18-10-8-17(9-11-18)12-13-19-15-23(3)21-7-5-4-6-20(19)21;1-11(2)18(26)8-12-4-7-16-20(19(12)23)27-21(24-16)15-10-25(3)17-9-13(22)5-6-14(15)17;1-12(2)17(24)11-14-7-9-16-20(19(14)22)25-18(23-16)10-8-13-5-3-4-6-15(13)21;1-12(2)17(24)11-13-8-9-16-14(10-13)19(22-23(16)3)20-21-15-6-4-5-7-18(15)25-20;2*1-11(2)16(21)9-12-3-5-13(6-4-12)18-20-15-8-7-14(19)10-17(15)22-18;1-12(2)16(20)11-13-7-9-14(10-8-13)18-19-15-5-3-4-6-17(15)21-18;1-11(2)14(20)10-12-5-7-13(8-6-12)17-19-16-15(21-17)4-3-9-18-16/h4-11,15-16H,14H2,1-3H3;4-7,9-11H,8H2,1-3H3;3-7,9,12H,11H2,1-2H3;4-10,12H,11H2,1-3H3;2*3-8,10-11H,9H2,1-2H3;3-10,12H,11H2,1-2H3;3-9,11H,10H2,1-2H3.

What are the key properties of 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one?

1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one has a molecular weight of 2527.31 g/mol, XLogP of 35.04, 30 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzoxazol-2-yl)-1-methylindazol-5-yl]-3-methylbutan-2-one;1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one;1-[2-[2-(2-chlorophenyl)ethynyl]-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;bis(1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one);1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[4-[2-(1-methylindol-3-yl)ethynyl]phenyl]butan-2-one;3-methyl-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butan-2-one is sourced from PubChem (CID 158654245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).