2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine

C139H179F4N9O21S — CID 161110764

About 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine

2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (PubChem CID 161110764) has the molecular formula C139H179F4N9O21S and a molecular weight of 2420.06 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine.

Molecular Properties

• Compound Name: 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
• PubChem CID: 161110764
• Molecular Formula: C139H179F4N9O21S
• Molecular Weight: 2420.06 g/mol
• Exact Mass: 2418.29
• IUPAC Name: 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
• SMILES: CC(C)Cc1ccc2c(c1)C(=O)N(C)CC2.CC(C)Cc1ccc2c(c1)C(=O)NCC2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CO2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CO2.CC(C)Cc1ccc2c(c1)NC(=O)C(C)(C)O2.CC(C)Cc1ccc2c(c1)NC(=O)C(C)O2.CC(C)Cc1ccc2c(c1)NC(=O)CO2.CC(C)Cc1ccc2c(c1)NC(=O)CO2.CC(C)Cc1ccc2c(c1)NS(=O)(=O)CO2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H19NO2.C14H19NO.3C13H17NO2.C13H17NO.C12H12F4O2.2C12H15NO2.C12H16O2.C11H15NO3S/c1-9(2)7-10-5-6-12-11(8-10)15-13(16)14(3,4)17-12;1-10(2)8-11-4-5-12-6-7-15(3)14(16)13(12)9-11;2*1-9(2)6-10-4-5-12-11(7-10)14(3)13(15)8-16-12;1-8(2)6-10-4-5-12-11(7-10)14-13(15)9(3)16-12;1-9(2)7-10-3-4-11-5-6-14-13(15)12(11)8-10;1-7(2)5-8-3-4-9-10(6-8)18-12(15,16)11(13,14)17-9;2*1-8(2)5-9-3-4-11-10(6-9)13-12(14)7-15-11;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-8(2)5-9-3-4-11-10(6-9)12-16(13,14)7-15-11/h5-6,8-9H,7H2,1-4H3,(H,15,16);4-5,9-10H,6-8H2,1-3H3;2*4-5,7,9H,6,8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);3-4,8-9H,5-7H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;2*3-4,6,8H,5,7H2,1-2H3,(H,13,14);3-4,8-9H,5-7H2,1-2H3;3-4,6,8,12H,5,7H2,1-2H3
• InChIKey: UJQTWIIWZUFLOG-UHFFFAOYSA-N
• XLogP: 27.67
• TPSA: 354.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2420.06
LogP ≤ 5	27.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?

The IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (CID 161110764) is 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine.

What is the SMILES notation for 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?

The canonical SMILES for 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine is CC(C)Cc1ccc2c(c1)C(=O)N(C)CC2.CC(C)Cc1ccc2c(c1)C(=O)NCC2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CO2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CO2.CC(C)Cc1ccc2c(c1)NC(=O)C(C)(C)O2.CC(C)Cc1ccc2c(c1)NC(=O)C(C)O2.CC(C)Cc1ccc2c(c1)NC(=O)CO2.CC(C)Cc1ccc2c(c1)NC(=O)CO2.CC(C)Cc1ccc2c(c1)NS(=O)(=O)CO2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2.

What is the InChIKey of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?

The InChIKey is UJQTWIIWZUFLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C14H19NO.3C13H17NO2.C13H17NO.C12H12F4O2.2C12H15NO2.C12H16O2.C11H15NO3S/c1-9(2)7-10-5-6-12-11(8-10)15-13(16)14(3,4)17-12;1-10(2)8-11-4-5-12-6-7-15(3)14(16)13(12)9-11;2*1-9(2)6-10-4-5-12-11(7-10)14(3)13(15)8-16-12;1-8(2)6-10-4-5-12-11(7-10)14-13(15)9(3)16-12;1-9(2)7-10-3-4-11-5-6-14-13(15)12(11)8-10;1-7(2)5-8-3-4-9-10(6-8)18-12(15,16)11(13,14)17-9;2*1-8(2)5-9-3-4-11-10(6-9)13-12(14)7-15-11;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-8(2)5-9-3-4-11-10(6-9)12-16(13,14)7-15-11/h5-6,8-9H,7H2,1-4H3,(H,15,16);4-5,9-10H,6-8H2,1-3H3;2*4-5,7,9H,6,8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);3-4,8-9H,5-7H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;2*3-4,6,8H,5,7H2,1-2H3,(H,13,14);3-4,8-9H,5-7H2,1-2H3;3-4,6,8,12H,5,7H2,1-2H3.

What are the key properties of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?

2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine has a molecular weight of 2420.06 g/mol, XLogP of 27.67, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;bis(4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one);2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;bis(6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one);6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine is sourced from PubChem (CID 161110764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).