5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene

C23H30N2O — CID 16758860

IUPAC5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene
SMILESCC(C)CN1CCc2nc(-c3ccccc3)c3c(c2CC1)COC(C)C3
InChIInChI=1S/C23H30N2O/c1-16(2)14-25-11-9-19-21-15-26-17(3)13-20(21)23(24-22(19)10-12-25)18-7-5-4-6-8-18/h4-8,16-17H,9-15H2,1-3H3
InChIKeyVVRAOCDAWWHKMB-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.27
Rot. Bonds3

About 5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene

5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene (PubChem CID 16758860) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene.

Molecular Properties

Compound Name5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene
PubChem CID16758860
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene
SMILESCC(C)CN1CCc2nc(-c3ccccc3)c3c(c2CC1)COC(C)C3
InChIInChI=1S/C23H30N2O/c1-16(2)14-25-11-9-19-21-15-26-17(3)13-20(21)23(24-22(19)10-12-25)18-7-5-4-6-8-18/h4-8,16-17H,9-15H2,1-3H3
InChIKeyVVRAOCDAWWHKMB-UHFFFAOYSA-N
XLogP4.27
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene?
The IUPAC name of 5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene (CID 16758860) is 5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene.
What is the SMILES notation for 5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene?
The canonical SMILES for 5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene is CC(C)CN1CCc2nc(-c3ccccc3)c3c(c2CC1)COC(C)C3.
What is the InChIKey of 5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene?
The InChIKey is VVRAOCDAWWHKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-16(2)14-25-11-9-19-21-15-26-17(3)13-20(21)23(24-22(19)10-12-25)18-7-5-4-6-8-18/h4-8,16-17H,9-15H2,1-3H3.
What are the key properties of 5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene?
5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene has a molecular weight of 350.51 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-13-(2-methylpropyl)-8-phenyl-4-oxa-9,13-diazatricyclo[8.5.0.02,7]pentadeca-1(10),2(7),8-triene is sourced from PubChem (CID 16758860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).