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

C24H26N2O — CID 59572529

IUPAC5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ccncc1O2
InChIInChI=1S/C24H26N2O/c1-15-7-8-21-20(11-15)26(19-9-10-25-14-22(19)27-21)23-16(2)12-18(13-17(23)3)24(4,5)6/h7-14H,1-6H3
InChIKeyHJRUOLQAMWZEML-UHFFFAOYSA-N
MW358.49 g/mol
LogP6.88
Rot. Bonds1

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

5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine (PubChem CID 59572529) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine
PubChem CID59572529
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ccncc1O2
InChIInChI=1S/C24H26N2O/c1-15-7-8-21-20(11-15)26(19-9-10-25-14-22(19)27-21)23-16(2)12-18(13-17(23)3)24(4,5)6/h7-14H,1-6H3
InChIKeyHJRUOLQAMWZEML-UHFFFAOYSA-N
XLogP6.88
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine?
The IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine (CID 59572529) is 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine?
The canonical SMILES for 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine is Cc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ccncc1O2.
What is the InChIKey of 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine?
The InChIKey is HJRUOLQAMWZEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O/c1-15-7-8-21-20(11-15)26(19-9-10-25-14-22(19)27-21)23-16(2)12-18(13-17(23)3)24(4,5)6/h7-14H,1-6H3.
What are the key properties of 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine?
5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine has a molecular weight of 358.49 g/mol, XLogP of 6.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 59572529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).