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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine

C65H83F4N3O7 — CID 158030901

IUPAC2-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-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)N(C)C(=O)CC2.CC(C)Cc1ccc2c(c1)NC(=O)CC2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/2C14H19NO.C13H17NO.C12H12F4O2.C12H16O2/c1-10(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;1-9(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/h2*4-5,9-10H,6-8H2,1-3H3;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
InChIKeyFHDXVVXXXQZHAN-UHFFFAOYSA-N
MW1094.38 g/mol
LogP14.58
Rot. Bonds10

About 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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine

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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (PubChem CID 158030901) has the molecular formula C65H83F4N3O7 and a molecular weight of 1094.38 g/mol. Its IUPAC name is 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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine.

Molecular Properties

Compound Name2-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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
PubChem CID158030901
Molecular FormulaC65H83F4N3O7
Molecular Weight1094.38 g/mol
Exact Mass1093.62
IUPAC Name2-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-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)N(C)C(=O)CC2.CC(C)Cc1ccc2c(c1)NC(=O)CC2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/2C14H19NO.C13H17NO.C12H12F4O2.C12H16O2/c1-10(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;1-9(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/h2*4-5,9-10H,6-8H2,1-3H3;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
InChIKeyFHDXVVXXXQZHAN-UHFFFAOYSA-N
XLogP14.58
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.38
LogP ≤ 514.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-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-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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?
The IUPAC name of 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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (CID 158030901) is 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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine.
What is the SMILES notation for 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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?
The canonical SMILES for 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-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)N(C)C(=O)CC2.CC(C)Cc1ccc2c(c1)NC(=O)CC2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?
The InChIKey is FHDXVVXXXQZHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H19NO.C13H17NO.C12H12F4O2.C12H16O2/c1-10(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;1-9(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/h2*4-5,9-10H,6-8H2,1-3H3;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-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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?
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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine has a molecular weight of 1094.38 g/mol, XLogP of 14.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine is sourced from PubChem (CID 158030901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).