8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one

C20H15N3O2 — CID 53465459

IUPAC8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one
SMILESO=C1OCCC2N=C(c3ccccc3)c3ccccc3-n3cnc1c32
InChIInChI=1S/C20H15N3O2/c24-20-18-19-15(10-11-25-20)22-17(13-6-2-1-3-7-13)14-8-4-5-9-16(14)23(19)12-21-18/h1-9,12,15H,10-11H2
InChIKeyWHTYGFIAMGXKAG-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.32
Rot. Bonds1

About 8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one

8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one (PubChem CID 53465459) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one.

Molecular Properties

Compound Name8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one
PubChem CID53465459
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one
SMILESO=C1OCCC2N=C(c3ccccc3)c3ccccc3-n3cnc1c32
InChIInChI=1S/C20H15N3O2/c24-20-18-19-15(10-11-25-20)22-17(13-6-2-1-3-7-13)14-8-4-5-9-16(14)23(19)12-21-18/h1-9,12,15H,10-11H2
InChIKeyWHTYGFIAMGXKAG-UHFFFAOYSA-N
XLogP3.32
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one?
The IUPAC name of 8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one (CID 53465459) is 8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one.
What is the SMILES notation for 8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one?
The canonical SMILES for 8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one is O=C1OCCC2N=C(c3ccccc3)c3ccccc3-n3cnc1c32.
What is the InChIKey of 8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one?
The InChIKey is WHTYGFIAMGXKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c24-20-18-19-15(10-11-25-20)22-17(13-6-2-1-3-7-13)14-8-4-5-9-16(14)23(19)12-21-18/h1-9,12,15H,10-11H2.
What are the key properties of 8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one?
8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one has a molecular weight of 329.36 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-13-oxa-1,9,16-triazatetracyclo[8.7.1.02,7.015,18]octadeca-2,4,6,8,15(18),16-hexaen-14-one is sourced from PubChem (CID 53465459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).