12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene

C21H17NO — CID 167084450

IUPAC12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene
SMILESCC12C=CC3=Cc4nc(-c5ccccc5)oc4C=C(C=C1)C32C
InChIInChI=1S/C21H17NO/c1-20-10-8-15-12-17-18(13-16(9-11-20)21(15,20)2)23-19(22-17)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyUJYJKQAJPMXYGZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP5.27
Rot. Bonds1

About 12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene

12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene (PubChem CID 167084450) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene.

Molecular Properties

Compound Name12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene
PubChem CID167084450
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene
SMILESCC12C=CC3=Cc4nc(-c5ccccc5)oc4C=C(C=C1)C32C
InChIInChI=1S/C21H17NO/c1-20-10-8-15-12-17-18(13-16(9-11-20)21(15,20)2)23-19(22-17)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyUJYJKQAJPMXYGZ-UHFFFAOYSA-N
XLogP5.27
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene?
The IUPAC name of 12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene (CID 167084450) is 12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene.
What is the SMILES notation for 12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene?
The canonical SMILES for 12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene is CC12C=CC3=Cc4nc(-c5ccccc5)oc4C=C(C=C1)C32C.
What is the InChIKey of 12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene?
The InChIKey is UJYJKQAJPMXYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-20-10-8-15-12-17-18(13-16(9-11-20)21(15,20)2)23-19(22-17)14-6-4-3-5-7-14/h3-13H,1-2H3.
What are the key properties of 12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene?
12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene has a molecular weight of 299.37 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene is sourced from PubChem (CID 167084450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).