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

C23H25N3O — CID 59573480

IUPAC5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ccnnc1O2
InChIInChI=1S/C23H25N3O/c1-14-7-8-20-19(11-14)26(18-9-10-24-25-22(18)27-20)21-15(2)12-17(13-16(21)3)23(4,5)6/h7-13H,1-6H3
InChIKeyFZKRBSOZZDYOHL-UHFFFAOYSA-N
MW359.47 g/mol
LogP6.27
Rot. Bonds1

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

5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine (PubChem CID 59573480) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine
PubChem CID59573480
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ccnnc1O2
InChIInChI=1S/C23H25N3O/c1-14-7-8-20-19(11-14)26(18-9-10-24-25-22(18)27-20)21-15(2)12-17(13-16(21)3)23(4,5)6/h7-13H,1-6H3
InChIKeyFZKRBSOZZDYOHL-UHFFFAOYSA-N
XLogP6.27
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethylaminopropyl-3,4-diazaphenoxazine
CID 129778601
10-[4-(5,6,7,8,9,10-Hexahydrocycloocta[d]pyridazin-4-yl)phenyl]phenoxazine
CID 168331078
10-[3,5-Di(pyridazin-3-yl)phenyl]phenoxazine
CID 58251188
10-[3,5-Di(pyridazin-4-yl)phenyl]phenoxazine
CID 58251195
9-(4-Tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene
CID 59572307
5-(4-Tert-butyl-2,6-dimethylphenyl)-3-methylpyrido[2,3-b][1,4]benzoxazine
CID 59572423
5-(4-Tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[3,4-b][1,4]benzoxazine
CID 59572456
9-(4-Tert-butyl-2,6-dimethylphenyl)-5-methyl-2-oxa-4,9,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene
CID 59572506
5-(4-Tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,4-b][1,4]benzoxazine
CID 59572529
9-(2,4,6-Trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572544
10-(4-Tert-butyl-2,6-dimethylphenyl)-8-methylpyridazino[4,3-b][1,4]benzoxazine
CID 59572610
10-(4-Tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[4,5-b][1,4]benzoxazine
CID 59572751

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine?
The IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine (CID 59573480) is 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine?
The canonical SMILES for 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine is Cc1ccc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ccnnc1O2.
What is the InChIKey of 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine?
The InChIKey is FZKRBSOZZDYOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-14-7-8-20-19(11-14)26(18-9-10-24-25-22(18)27-20)21-15(2)12-17(13-16(21)3)23(4,5)6/h7-13H,1-6H3.
What are the key properties of 5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine?
5-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyridazino[3,4-b][1,4]benzoxazine has a molecular weight of 359.47 g/mol, XLogP of 6.27, 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)-7-methylpyridazino[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 59573480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).