2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline

C133H181F3N12O18S3 — CID 157207406

About 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline

2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 157207406) has the molecular formula C133H181F3N12O18S3 and a molecular weight of 2389.17 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;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline.

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;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline
• PubChem CID: 157207406
• Molecular Formula: C133H181F3N12O18S3
• Molecular Weight: 2389.17 g/mol
• Exact Mass: 2387.27
• 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;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline
• SMILES: CC(C)Cc1ccc2c(c1)C(=O)NCC2.CC(C)Cc1ccc2c(c1)CN(C(N)=O)CC2.CC(C)Cc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC2.CC(C)Cc1ccc2c(c1)CN(S(C)(=O)=O)CC2.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)NS(=O)(=O)CO2.CNC(=O)N1CCc2ccc(CC(C)C)cc2C1
• InChI: InChI=1S/C15H22N2O.C14H18F3NO2S.C14H20N2O.C14H21NO2S.C14H19NO2.2C13H17NO2.C13H17NO.C12H15NO2.C11H15NO3S/c1-11(2)8-12-4-5-13-6-7-17(15(18)16-3)10-14(13)9-12;1-10(2)7-11-3-4-12-5-6-18(9-13(12)8-11)21(19,20)14(15,16)17;1-10(2)7-11-3-4-12-5-6-16(14(15)17)9-13(12)8-11;1-11(2)8-12-4-5-13-6-7-15(18(3,16)17)10-14(13)9-12;1-9(2)7-10-5-6-12-11(8-10)15-13(16)14(3,4)17-12;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;1-8(2)5-9-3-4-11-10(6-9)13-12(14)7-15-11;1-8(2)5-9-3-4-11-10(6-9)12-16(13,14)7-15-11/h4-5,9,11H,6-8,10H2,1-3H3,(H,16,18);3-4,8,10H,5-7,9H2,1-2H3;3-4,8,10H,5-7,9H2,1-2H3,(H2,15,17);4-5,9,11H,6-8,10H2,1-3H3;5-6,8-9H,7H2,1-4H3,(H,15,16);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);3-4,6,8H,5,7H2,1-2H3,(H,13,14);3-4,6,8,12H,5,7H2,1-2H3
• InChIKey: ARMXFULANSLBHO-UHFFFAOYSA-N
• XLogP: 24.40
• TPSA: 382.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2389.17
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline?

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;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline (CID 157207406) is 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline.

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;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline?

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;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline is CC(C)Cc1ccc2c(c1)C(=O)NCC2.CC(C)Cc1ccc2c(c1)CN(C(N)=O)CC2.CC(C)Cc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC2.CC(C)Cc1ccc2c(c1)CN(S(C)(=O)=O)CC2.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)NS(=O)(=O)CO2.CNC(=O)N1CCc2ccc(CC(C)C)cc2C1.

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;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline?

The InChIKey is ARMXFULANSLBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.C14H18F3NO2S.C14H20N2O.C14H21NO2S.C14H19NO2.2C13H17NO2.C13H17NO.C12H15NO2.C11H15NO3S/c1-11(2)8-12-4-5-13-6-7-17(15(18)16-3)10-14(13)9-12;1-10(2)7-11-3-4-12-5-6-18(9-13(12)8-11)21(19,20)14(15,16)17;1-10(2)7-11-3-4-12-5-6-16(14(15)17)9-13(12)8-11;1-11(2)8-12-4-5-13-6-7-15(18(3,16)17)10-14(13)9-12;1-9(2)7-10-5-6-12-11(8-10)15-13(16)14(3,4)17-12;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;1-8(2)5-9-3-4-11-10(6-9)13-12(14)7-15-11;1-8(2)5-9-3-4-11-10(6-9)12-16(13,14)7-15-11/h4-5,9,11H,6-8,10H2,1-3H3,(H,16,18);3-4,8,10H,5-7,9H2,1-2H3;3-4,8,10H,5-7,9H2,1-2H3,(H2,15,17);4-5,9,11H,6-8,10H2,1-3H3;5-6,8-9H,7H2,1-4H3,(H,15,16);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);3-4,6,8H,5,7H2,1-2H3,(H,13,14);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;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline?

2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 2389.17 g/mol, XLogP of 24.40, 22 rotatable bonds, 7 hydrogen bond donors, and 18 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;4-methyl-6-(2-methylpropyl)-1,4-benzoxazin-3-one;N-methyl-7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;7-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-1H-4,2λ6,1-benzoxathiazine 2,2-dioxide;7-(2-methylpropyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;7-(2-methylpropyl)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 157207406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).