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

C131H169F4N7O14S — CID 161291677

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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (PubChem CID 161291677) has the molecular formula C131H169F4N7O14S and a molecular weight of 2173.89 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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;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;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
• PubChem CID: 161291677
• Molecular Formula: C131H169F4N7O14S
• Molecular Weight: 2173.89 g/mol
• Exact Mass: 2172.24
• IUPAC Name: 2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;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)CC2.CC(C)Cc1ccc2c(c1)NC(=O)C(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.CC(C)Cc1ccc2oc(=O)n(C(C)C)c2c1.CC(C)Cc1ccc2sccc2c1.CCn1c(=O)oc2ccc(CC(C)C)cc21
• InChI: InChI=1S/2C14H19NO2.2C14H19NO.C13H17NO2.2C13H17NO.C12H12F4O2.C12H16O2.C12H14S/c1-9(2)7-10-5-6-12-11(8-10)15-13(16)14(3,4)17-12;1-9(2)7-11-5-6-13-12(8-11)15(10(3)4)14(16)17-13;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;1-4-14-11-8-10(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;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12/h5-6,8-9H,7H2,1-4H3,(H,15,16);5-6,8-10H,7H2,1-4H3;2*4-5,9-10H,6-8H2,1-3H3;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;3-6,8-9H,7H2,1-2H3
• InChIKey: VGKVRVWPUIEZDZ-UHFFFAOYSA-N
• XLogP: 30.03
• TPSA: 244.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2173.89
LogP ≤ 5	30.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (CID 161291677) 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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-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)CC2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2oc(=O)n(C(C)C)c2c1.CC(C)Cc1ccc2sccc2c1.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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?

The InChIKey is VGKVRVWPUIEZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H19NO2.2C14H19NO.C13H17NO2.2C13H17NO.C12H12F4O2.C12H16O2.C12H14S/c1-9(2)7-10-5-6-12-11(8-10)15-13(16)14(3,4)17-12;1-9(2)7-11-5-6-13-12(8-11)15(10(3)4)14(16)17-13;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;1-4-14-11-8-10(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;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12/h5-6,8-9H,7H2,1-4H3,(H,15,16);5-6,8-10H,7H2,1-4H3;2*4-5,9-10H,6-8H2,1-3H3;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;3-6,8-9H,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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine has a molecular weight of 2173.89 g/mol, XLogP of 30.03, 22 rotatable bonds, 3 hydrogen bond donors, and 17 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-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;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;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine is sourced from PubChem (CID 161291677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).