2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine

C118H153F4N7O14 — CID 158167445

IUPAC2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
SMILESCC(C)Cc1ccc2c(c1)C(=O)N(C)CC2.CC(C)Cc1ccc2c(c1)C(=O)NCC2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CC2.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)CC2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2.CCn1c(=O)oc2ccc(CC(C)C)cc21
InChIInChI=1S/C14H19NO2.2C14H19NO.2C13H17NO2.2C13H17NO.C12H12F4O2.C12H16O2/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;1-10(2)8-11-4-5-12-6-7-14(16)15(3)13(12)9-11;1-8(2)6-10-4-5-12-11(7-10)14-13(15)9(3)16-12;1-4-14-11-8-10(7-9(2)3)5-6-12(11)16-13(14)15;1-9(2)7-10-3-4-11-5-6-14-13(15)12(11)8-10;1-9(2)7-10-3-4-11-5-6-13(15)14-12(11)8-10;1-7(2)5-8-3-4-9-10(6-8)18-12(15,16)11(13,14)17-9;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11/h5-6,8-9H,7H2,1-4H3,(H,15,16);2*4-5,9-10H,6-8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);5-6,8-9H,4,7H2,1-3H3;2*3-4,8-9H,5-7H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;3-4,8-9H,5-7H2,1-2H3
InChIKeyFXAGBZUTWHYPTL-UHFFFAOYSA-N
MW1969.55 g/mol
LogP25.16
Rot. Bonds19

About 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine

2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (PubChem CID 158167445) has the molecular formula C118H153F4N7O14 and a molecular weight of 1969.55 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
PubChem CID158167445
Molecular FormulaC118H153F4N7O14
Molecular Weight1969.55 g/mol
Exact Mass1968.14
IUPAC Name2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
SMILESCC(C)Cc1ccc2c(c1)C(=O)N(C)CC2.CC(C)Cc1ccc2c(c1)C(=O)NCC2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CC2.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)CC2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2.CCn1c(=O)oc2ccc(CC(C)C)cc21
InChIInChI=1S/C14H19NO2.2C14H19NO.2C13H17NO2.2C13H17NO.C12H12F4O2.C12H16O2/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;1-10(2)8-11-4-5-12-6-7-14(16)15(3)13(12)9-11;1-8(2)6-10-4-5-12-11(7-10)14-13(15)9(3)16-12;1-4-14-11-8-10(7-9(2)3)5-6-12(11)16-13(14)15;1-9(2)7-10-3-4-11-5-6-14-13(15)12(11)8-10;1-9(2)7-10-3-4-11-5-6-13(15)14-12(11)8-10;1-7(2)5-8-3-4-9-10(6-8)18-12(15,16)11(13,14)17-9;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11/h5-6,8-9H,7H2,1-4H3,(H,15,16);2*4-5,9-10H,6-8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);5-6,8-9H,4,7H2,1-3H3;2*3-4,8-9H,5-7H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;3-4,8-9H,5-7H2,1-2H3
InChIKeyFXAGBZUTWHYPTL-UHFFFAOYSA-N
XLogP25.16
TPSA247.54 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001969.55
LogP ≤ 525.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;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;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (CID 158167445) is 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;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;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;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;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;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)CC2.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)CC2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2.CCn1c(=O)oc2ccc(CC(C)C)cc21.
What is the InChIKey of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?
The InChIKey is FXAGBZUTWHYPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.2C14H19NO.2C13H17NO2.2C13H17NO.C12H12F4O2.C12H16O2/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;1-10(2)8-11-4-5-12-6-7-14(16)15(3)13(12)9-11;1-8(2)6-10-4-5-12-11(7-10)14-13(15)9(3)16-12;1-4-14-11-8-10(7-9(2)3)5-6-12(11)16-13(14)15;1-9(2)7-10-3-4-11-5-6-14-13(15)12(11)8-10;1-9(2)7-10-3-4-11-5-6-13(15)14-12(11)8-10;1-7(2)5-8-3-4-9-10(6-8)18-12(15,16)11(13,14)17-9;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11/h5-6,8-9H,7H2,1-4H3,(H,15,16);2*4-5,9-10H,6-8H2,1-3H3;4-5,7-9H,6H2,1-3H3,(H,14,15);5-6,8-9H,4,7H2,1-3H3;2*3-4,8-9H,5-7H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?
2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine has a molecular weight of 1969.55 g/mol, XLogP of 25.16, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine is sourced from PubChem (CID 158167445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).