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

C28H28N2O — CID 59573541

IUPAC7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine
SMILESCc1ccc2cnc3c(c2c1)Oc1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C28H28N2O/c1-17-11-12-20-16-29-27-26(22(20)13-17)31-24-10-8-7-9-23(24)30(27)25-18(2)14-21(15-19(25)3)28(4,5)6/h7-16H,1-6H3
InChIKeyQCGHWEFUMOGSHN-UHFFFAOYSA-N
MW408.55 g/mol
LogP8.03
Rot. Bonds1

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

7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine (PubChem CID 59573541) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine.

Molecular Properties

Compound Name7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine
PubChem CID59573541
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine
SMILESCc1ccc2cnc3c(c2c1)Oc1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C28H28N2O/c1-17-11-12-20-16-29-27-26(22(20)13-17)31-24-10-8-7-9-23(24)30(27)25-18(2)14-21(15-19(25)3)28(4,5)6/h7-16H,1-6H3
InChIKeyQCGHWEFUMOGSHN-UHFFFAOYSA-N
XLogP8.03
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine?
The IUPAC name of 7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine (CID 59573541) is 7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine.
What is the SMILES notation for 7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine?
The canonical SMILES for 7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine is Cc1ccc2cnc3c(c2c1)Oc1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine?
The InChIKey is QCGHWEFUMOGSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c1-17-11-12-20-16-29-27-26(22(20)13-17)31-24-10-8-7-9-23(24)30(27)25-18(2)14-21(15-19(25)3)28(4,5)6/h7-16H,1-6H3.
What are the key properties of 7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine?
7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine has a molecular weight of 408.55 g/mol, XLogP of 8.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-2,6-dimethylphenyl)-2-methylisoquinolino[4,3-b][1,4]benzoxazine is sourced from PubChem (CID 59573541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).