methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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

C129H198F3N11O16S3 — CID 158623130

IUPACmethane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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
SMILESC.C.C.C.C.C.C.C.CC(=O)N1CCc2ccc(CC(C)C)cc2C1.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)O2.CC(C)Cc1ccc2c(c1)NC(=O)CO2.CC(C)Cc1ccc2c(c1)NS(=O)(=O)CO2.CNC(=O)N1CCc2ccc(CC(C)C)cc2C1
InChIInChI=1S/C15H22N2O.C15H21NO.C14H18F3NO2S.C14H20N2O.C14H21NO2S.2C13H17NO2.C12H15NO2.C11H15NO3S.8CH4/c1-11(2)8-12-4-5-13-6-7-17(15(18)16-3)10-14(13)9-12;1-11(2)8-13-4-5-14-6-7-16(12(3)17)10-15(14)9-13;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)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;1-8(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);4-5,9,11H,6-8,10H2,1-3H3;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;4-5,7,9H,6,8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);3-4,6,8H,5,7H2,1-2H3,(H,13,14);3-4,6,8,12H,5,7H2,1-2H3;8*1H4
InChIKeyHYGDHBDPORTIBR-UHFFFAOYSA-N
MW2312.26 g/mol
LogP27.12
Rot. Bonds20

About methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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

methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 158623130) has the molecular formula C129H198F3N11O16S3 and a molecular weight of 2312.26 g/mol. Its IUPAC name is methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 Namemethane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 CID158623130
Molecular FormulaC129H198F3N11O16S3
Molecular Weight2312.26 g/mol
Exact Mass2310.41
IUPAC Namemethane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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
SMILESC.C.C.C.C.C.C.C.CC(=O)N1CCc2ccc(CC(C)C)cc2C1.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)O2.CC(C)Cc1ccc2c(c1)NC(=O)CO2.CC(C)Cc1ccc2c(c1)NS(=O)(=O)CO2.CNC(=O)N1CCc2ccc(CC(C)C)cc2C1
InChIInChI=1S/C15H22N2O.C15H21NO.C14H18F3NO2S.C14H20N2O.C14H21NO2S.2C13H17NO2.C12H15NO2.C11H15NO3S.8CH4/c1-11(2)8-12-4-5-13-6-7-17(15(18)16-3)10-14(13)9-12;1-11(2)8-13-4-5-14-6-7-16(12(3)17)10-15(14)9-13;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)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;1-8(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);4-5,9,11H,6-8,10H2,1-3H3;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;4-5,7,9H,6,8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);3-4,6,8H,5,7H2,1-2H3,(H,13,14);3-4,6,8,12H,5,7H2,1-2H3;8*1H4
InChIKeyHYGDHBDPORTIBR-UHFFFAOYSA-N
XLogP27.12
TPSA335.34 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002312.26
LogP ≤ 527.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 158623130) is methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 C.C.C.C.C.C.C.C.CC(=O)N1CCc2ccc(CC(C)C)cc2C1.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)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 methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 HYGDHBDPORTIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.C15H21NO.C14H18F3NO2S.C14H20N2O.C14H21NO2S.2C13H17NO2.C12H15NO2.C11H15NO3S.8CH4/c1-11(2)8-12-4-5-13-6-7-17(15(18)16-3)10-14(13)9-12;1-11(2)8-13-4-5-14-6-7-16(12(3)17)10-15(14)9-13;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)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;1-8(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);4-5,9,11H,6-8,10H2,1-3H3;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;4-5,7,9H,6,8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);3-4,6,8H,5,7H2,1-2H3,(H,13,14);3-4,6,8,12H,5,7H2,1-2H3;8*1H4.
What are the key properties of methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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?
methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 2312.26 g/mol, XLogP of 27.12, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methane;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;1-[7-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;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 158623130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).