5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole

C23H18N2O — CID 10065735

IUPAC5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole
SMILESc1ccc(-c2cnc3c(c2)Cc2cccc(-c4cnco4)c2CC3)cc1
InChIInChI=1S/C23H18N2O/c1-2-5-16(6-3-1)19-12-18-11-17-7-4-8-21(23-14-24-15-26-23)20(17)9-10-22(18)25-13-19/h1-8,12-15H,9-11H2
InChIKeyXDAOIZZLNWPCRB-UHFFFAOYSA-N
MW338.41 g/mol
LogP5.09
Rot. Bonds2

About 5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole

5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole (PubChem CID 10065735) has the molecular formula C23H18N2O and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole
PubChem CID10065735
Molecular FormulaC23H18N2O
Molecular Weight338.41 g/mol
Exact Mass338.14
IUPAC Name5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole
SMILESc1ccc(-c2cnc3c(c2)Cc2cccc(-c4cnco4)c2CC3)cc1
InChIInChI=1S/C23H18N2O/c1-2-5-16(6-3-1)19-12-18-11-17-7-4-8-21(23-14-24-15-26-23)20(17)9-10-22(18)25-13-19/h1-8,12-15H,9-11H2
InChIKeyXDAOIZZLNWPCRB-UHFFFAOYSA-N
XLogP5.09
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole?
The IUPAC name of 5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole (CID 10065735) is 5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole.
What is the SMILES notation for 5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole?
The canonical SMILES for 5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole is c1ccc(-c2cnc3c(c2)Cc2cccc(-c4cnco4)c2CC3)cc1.
What is the InChIKey of 5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole?
The InChIKey is XDAOIZZLNWPCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O/c1-2-5-16(6-3-1)19-12-18-11-17-7-4-8-21(23-14-24-15-26-23)20(17)9-10-22(18)25-13-19/h1-8,12-15H,9-11H2.
What are the key properties of 5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole?
5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole has a molecular weight of 338.41 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl)-1,3-oxazole is sourced from PubChem (CID 10065735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).