6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine

C26H36N2O — CID 134354763

IUPAC6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1(C)Cc2cc(C(C)(C)CC3COc4ccc(C(C)(C)C)cc4N3)ccc2N1
InChIInChI=1S/C26H36N2O/c1-24(2,3)18-9-11-23-22(13-18)27-20(16-29-23)15-25(4,5)19-8-10-21-17(12-19)14-26(6,7)28-21/h8-13,20,27-28H,14-16H2,1-7H3
InChIKeyZBOZEGYXWDSMRB-UHFFFAOYSA-N
MW392.59 g/mol
LogP6.27
Rot. Bonds3

About 6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine

6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 134354763) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID134354763
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1(C)Cc2cc(C(C)(C)CC3COc4ccc(C(C)(C)C)cc4N3)ccc2N1
InChIInChI=1S/C26H36N2O/c1-24(2,3)18-9-11-23-22(13-18)27-20(16-29-23)15-25(4,5)19-8-10-21-17(12-19)14-26(6,7)28-21/h8-13,20,27-28H,14-16H2,1-7H3
InChIKeyZBOZEGYXWDSMRB-UHFFFAOYSA-N
XLogP6.27
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 134354763) is 6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine is CC1(C)Cc2cc(C(C)(C)CC3COc4ccc(C(C)(C)C)cc4N3)ccc2N1.
What is the InChIKey of 6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ZBOZEGYXWDSMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O/c1-24(2,3)18-9-11-23-22(13-18)27-20(16-29-23)15-25(4,5)19-8-10-21-17(12-19)14-26(6,7)28-21/h8-13,20,27-28H,14-16H2,1-7H3.
What are the key properties of 6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine?
6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 392.59 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 134354763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).