3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole

C57H65N9O7 — CID 158057227

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

3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole (PubChem CID 158057227) has the molecular formula C57H65N9O7 and a molecular weight of 988.20 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;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole.

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;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole
• PubChem CID: 158057227
• Molecular Formula: C57H65N9O7
• Molecular Weight: 988.20 g/mol
• Exact Mass: 987.50
• 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;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole
• SMILES: C.C=C1Nc2ccc(C)cc2O1.Cc1ccc2c(=O)[nH]n(C)c2c1.Cc1ccc2c(c1)C(=O)NCC2.Cc1ccc2c(c1)CNC(=O)N2.Cc1ccc2c(c1)N(C)C(=O)NC2.Cc1ccc2oc(=O)n(C)c2c1
• InChI: InChI=1S/C10H12N2O.C10H11NO.2C9H10N2O.C9H9NO2.C9H9NO.CH4/c1-7-3-4-8-6-11-10(13)12(2)9(8)5-7;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;1-6-2-3-8-7(4-6)5-10-9(12)11-8;1-6-3-4-8-7(5-6)10(2)9(11)12-8;1-6-3-4-8-9(5-6)11-7(2)10-8;/h3-5H,6H2,1-2H3,(H,11,13);2-3,6H,4-5H2,1H3,(H,11,12);3-5H,1-2H3,(H,10,12);2-4H,5H2,1H3,(H2,10,11,12);3-5H,1-2H3;3-5,10H,2H2,1H3;1H4
• InChIKey: FKEZGYHLJHSBPK-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 196.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.20
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole?

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;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole (CID 158057227) is 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole.

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;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole?

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;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole is C.C=C1Nc2ccc(C)cc2O1.Cc1ccc2c(=O)[nH]n(C)c2c1.Cc1ccc2c(c1)C(=O)NCC2.Cc1ccc2c(c1)CNC(=O)N2.Cc1ccc2c(c1)N(C)C(=O)NC2.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;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole?

The InChIKey is FKEZGYHLJHSBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C10H11NO.2C9H10N2O.C9H9NO2.C9H9NO.CH4/c1-7-3-4-8-6-11-10(13)12(2)9(8)5-7;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;1-6-2-3-8-7(4-6)5-10-9(12)11-8;1-6-3-4-8-7(5-6)10(2)9(11)12-8;1-6-3-4-8-9(5-6)11-7(2)10-8;/h3-5H,6H2,1-2H3,(H,11,13);2-3,6H,4-5H2,1H3,(H,11,12);3-5H,1-2H3,(H,10,12);2-4H,5H2,1H3,(H2,10,11,12);3-5H,1-2H3;3-5,10H,2H2,1H3;1H4.

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;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole?

3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole has a molecular weight of 988.20 g/mol, XLogP of 10.09, 0 rotatable bonds, 6 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;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole is sourced from PubChem (CID 158057227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).