3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one

C57H61N7O8 — CID 165036419

About 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one

3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 165036419) has the molecular formula C57H61N7O8 and a molecular weight of 972.16 g/mol. Its IUPAC name is 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 165036419
• Molecular Formula: C57H61N7O8
• Molecular Weight: 972.16 g/mol
• Exact Mass: 971.46
• IUPAC Name: 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Cc1ccc2c(=O)[nH]n(C)c2c1.Cc1ccc2c(c1)C(=O)NCC2.Cc1ccc2c(c1)CNC(=O)C2.Cc1ccc2c(c1)N(C)C(=O)NC2.Cc1ccc2c(c1)OC(=O)C2.Cc1ccc2oc(=O)n(C)c2c1
• InChI: InChI=1S/C10H12N2O.2C10H11NO.C9H10N2O.C9H9NO2.C9H8O2/c1-7-3-4-8-6-11-10(13)12(2)9(8)5-7;1-7-2-3-8-5-10(12)11-6-9(8)4-7;1-7-2-3-8-4-5-11-10(12)9(8)6-7;1-6-3-4-7-8(5-6)11(2)10-9(7)12;1-6-3-4-8-7(5-6)10(2)9(11)12-8;1-6-2-3-7-5-9(10)11-8(7)4-6/h3-5H,6H2,1-2H3,(H,11,13);2-4H,5-6H2,1H3,(H,11,12);2-3,6H,4-5H2,1H3,(H,11,12);3-5H,1-2H3,(H,10,12);3-5H,1-2H3;2-4H,5H2,1H3
• InChIKey: NLCSELMLZBFBCA-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 189.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.16
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one (CID 165036419) is 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one is Cc1ccc2c(=O)[nH]n(C)c2c1.Cc1ccc2c(c1)C(=O)NCC2.Cc1ccc2c(c1)CNC(=O)C2.Cc1ccc2c(c1)N(C)C(=O)NC2.Cc1ccc2c(c1)OC(=O)C2.Cc1ccc2oc(=O)n(C)c2c1.

What is the InChIKey of 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is NLCSELMLZBFBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.2C10H11NO.C9H10N2O.C9H9NO2.C9H8O2/c1-7-3-4-8-6-11-10(13)12(2)9(8)5-7;1-7-2-3-8-5-10(12)11-6-9(8)4-7;1-7-2-3-8-4-5-11-10(12)9(8)6-7;1-6-3-4-7-8(5-6)11(2)10-9(7)12;1-6-3-4-8-7(5-6)10(2)9(11)12-8;1-6-2-3-7-5-9(10)11-8(7)4-6/h3-5H,6H2,1-2H3,(H,11,13);2-4H,5-6H2,1H3,(H,11,12);2-3,6H,4-5H2,1H3,(H,11,12);3-5H,1-2H3,(H,10,12);3-5H,1-2H3;2-4H,5H2,1H3.

What are the key properties of 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one?

3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 972.16 g/mol, XLogP of 8.17, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 165036419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).