1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one

C114H101ClF5N11O12 — CID 159902868

IUPAC1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one
SMILESCC(C)C(=O)Cc1ccc2nc(-c3ccccn3)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cccnc3)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4cc(Cl)ccc34)oc2c1F.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4cc(F)ccc34)oc2c1F.CC(C)C(=O)Cc1ccc2nc(-c3cncc(F)c3)oc2c1.Cc1ccccc1C#Cc1nc2ccc(CC(=O)C(C)C)c(F)c2o1
InChIInChI=1S/C21H18ClFN2O2.C21H18F2N2O2.C21H18FNO2.C17H15FN2O2.2C17H16N2O2/c2*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;1-13(2)18(24)12-16-8-10-17-21(20(16)22)25-19(23-17)11-9-15-7-5-4-6-14(15)3;1-10(2)15(21)5-11-3-4-14-16(6-11)22-17(20-14)12-7-13(18)9-19-8-12;1-11(2)15(20)8-12-5-6-14-16(9-12)21-17(19-14)13-4-3-7-18-10-13;1-11(2)15(20)9-12-6-7-13-16(10-12)21-17(19-13)14-5-3-4-8-18-14/h2*4-7,9-11H,8H2,1-3H3;4-8,10,13H,12H2,1-3H3;3-4,6-10H,5H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-8,10-11H,9H2,1-2H3
InChIKeyNWEMFEGEDZSHJV-UHFFFAOYSA-N
MW1947.57 g/mol
LogP26.13
Rot. Bonds23

About 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one

1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one (PubChem CID 159902868) has the molecular formula C114H101ClF5N11O12 and a molecular weight of 1947.57 g/mol. Its IUPAC name is 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one.

Molecular Properties

Compound Name1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one
PubChem CID159902868
Molecular FormulaC114H101ClF5N11O12
Molecular Weight1947.57 g/mol
Exact Mass1945.72
IUPAC Name1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one
SMILESCC(C)C(=O)Cc1ccc2nc(-c3ccccn3)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cccnc3)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4cc(Cl)ccc34)oc2c1F.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4cc(F)ccc34)oc2c1F.CC(C)C(=O)Cc1ccc2nc(-c3cncc(F)c3)oc2c1.Cc1ccccc1C#Cc1nc2ccc(CC(=O)C(C)C)c(F)c2o1
InChIInChI=1S/C21H18ClFN2O2.C21H18F2N2O2.C21H18FNO2.C17H15FN2O2.2C17H16N2O2/c2*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;1-13(2)18(24)12-16-8-10-17-21(20(16)22)25-19(23-17)11-9-15-7-5-4-6-14(15)3;1-10(2)15(21)5-11-3-4-14-16(6-11)22-17(20-14)12-7-13(18)9-19-8-12;1-11(2)15(20)8-12-5-6-14-16(9-12)21-17(19-14)13-4-3-7-18-10-13;1-11(2)15(20)9-12-6-7-13-16(10-12)21-17(19-13)14-5-3-4-8-18-14/h2*4-7,9-11H,8H2,1-3H3;4-8,10,13H,12H2,1-3H3;3-4,6-10H,5H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-8,10-11H,9H2,1-2H3
InChIKeyNWEMFEGEDZSHJV-UHFFFAOYSA-N
XLogP26.13
TPSA307.13 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001947.57
LogP ≤ 526.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one?
The IUPAC name of 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one (CID 159902868) is 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one.
What is the SMILES notation for 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one?
The canonical SMILES for 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one is CC(C)C(=O)Cc1ccc2nc(-c3ccccn3)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cccnc3)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4cc(Cl)ccc34)oc2c1F.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4cc(F)ccc34)oc2c1F.CC(C)C(=O)Cc1ccc2nc(-c3cncc(F)c3)oc2c1.Cc1ccccc1C#Cc1nc2ccc(CC(=O)C(C)C)c(F)c2o1.
What is the InChIKey of 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one?
The InChIKey is NWEMFEGEDZSHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2.C21H18F2N2O2.C21H18FNO2.C17H15FN2O2.2C17H16N2O2/c2*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;1-13(2)18(24)12-16-8-10-17-21(20(16)22)25-19(23-17)11-9-15-7-5-4-6-14(15)3;1-10(2)15(21)5-11-3-4-14-16(6-11)22-17(20-14)12-7-13(18)9-19-8-12;1-11(2)15(20)8-12-5-6-14-16(9-12)21-17(19-14)13-4-3-7-18-10-13;1-11(2)15(20)9-12-6-7-13-16(10-12)21-17(19-13)14-5-3-4-8-18-14/h2*4-7,9-11H,8H2,1-3H3;4-8,10,13H,12H2,1-3H3;3-4,6-10H,5H2,1-2H3;3-7,9-11H,8H2,1-2H3;3-8,10-11H,9H2,1-2H3.
What are the key properties of 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one?
1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one has a molecular weight of 1947.57 g/mol, XLogP of 26.13, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-1-methylindol-3-yl)-7-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-fluoro-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-3-pyridinyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)butan-2-one;3-methyl-1-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)butan-2-one is sourced from PubChem (CID 159902868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).