5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine

C24H27N3O — CID 59572456

IUPAC5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc(C)nnc1O2
InChIInChI=1S/C24H27N3O/c1-14-8-9-21-19(10-14)27(20-13-17(4)25-26-23(20)28-21)22-15(2)11-18(12-16(22)3)24(5,6)7/h8-13H,1-7H3
InChIKeyWZFXIAFEWBOZOQ-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.58
Rot. Bonds1

About 5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine

5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine (PubChem CID 59572456) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine
PubChem CID59572456
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc(C)nnc1O2
InChIInChI=1S/C24H27N3O/c1-14-8-9-21-19(10-14)27(20-13-17(4)25-26-23(20)28-21)22-15(2)11-18(12-16(22)3)24(5,6)7/h8-13H,1-7H3
InChIKeyWZFXIAFEWBOZOQ-UHFFFAOYSA-N
XLogP6.58
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine?
The IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine (CID 59572456) is 5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine?
The canonical SMILES for 5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine is Cc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc(C)nnc1O2.
What is the InChIKey of 5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine?
The InChIKey is WZFXIAFEWBOZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-14-8-9-21-19(10-14)27(20-13-17(4)25-26-23(20)28-21)22-15(2)11-18(12-16(22)3)24(5,6)7/h8-13H,1-7H3.
What are the key properties of 5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine?
5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine has a molecular weight of 373.50 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 59572456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).