4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

C18H18N2O — CID 23731186

IUPAC4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
SMILESCc1nc2c3c(ccn2c1C)CCC(c1ccccc1)O3
InChIInChI=1S/C18H18N2O/c1-12-13(2)20-11-10-15-8-9-16(14-6-4-3-5-7-14)21-17(15)18(20)19-12/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyAFCHDIUKBZSOPK-UHFFFAOYSA-N
MW278.36 g/mol
LogP4.02
Rot. Bonds1

About 4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (PubChem CID 23731186) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.

Molecular Properties

Compound Name4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
PubChem CID23731186
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
SMILESCc1nc2c3c(ccn2c1C)CCC(c1ccccc1)O3
InChIInChI=1S/C18H18N2O/c1-12-13(2)20-11-10-15-8-9-16(14-6-4-3-5-7-14)21-17(15)18(20)19-12/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyAFCHDIUKBZSOPK-UHFFFAOYSA-N
XLogP4.02
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The IUPAC name of 4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (CID 23731186) is 4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.
What is the SMILES notation for 4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The canonical SMILES for 4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is Cc1nc2c3c(ccn2c1C)CCC(c1ccccc1)O3.
What is the InChIKey of 4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The InChIKey is AFCHDIUKBZSOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-12-13(2)20-11-10-15-8-9-16(14-6-4-3-5-7-14)21-17(15)18(20)19-12/h3-7,10-11,16H,8-9H2,1-2H3.
What are the key properties of 4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene has a molecular weight of 278.36 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is sourced from PubChem (CID 23731186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).