16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one

C20H14N4O — CID 135929509

IUPAC16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one
SMILESO=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ccccc2N1
InChIInChI=1S/C20H14N4O/c25-19-10-14-12-21-18-11-17(13-6-2-1-3-7-13)23-24(18)20(14)15-8-4-5-9-16(15)22-19/h1-9,11-12H,10H2,(H,22,25)
InChIKeyZTJVEYJKWKUOKL-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.56
Rot. Bonds1

About 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one

16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one (PubChem CID 135929509) has the molecular formula C20H14N4O and a molecular weight of 326.36 g/mol. Its IUPAC name is 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one.

Molecular Properties

Compound Name16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one
PubChem CID135929509
Molecular FormulaC20H14N4O
Molecular Weight326.36 g/mol
Exact Mass326.12
IUPAC Name16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one
SMILESO=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ccccc2N1
InChIInChI=1S/C20H14N4O/c25-19-10-14-12-21-18-11-17(13-6-2-1-3-7-13)23-24(18)20(14)15-8-4-5-9-16(15)22-19/h1-9,11-12H,10H2,(H,22,25)
InChIKeyZTJVEYJKWKUOKL-UHFFFAOYSA-N
XLogP3.56
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one?
The IUPAC name of 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one (CID 135929509) is 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one.
What is the SMILES notation for 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one?
The canonical SMILES for 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one is O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ccccc2N1.
What is the InChIKey of 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one?
The InChIKey is ZTJVEYJKWKUOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O/c25-19-10-14-12-21-18-11-17(13-6-2-1-3-7-13)23-24(18)20(14)15-8-4-5-9-16(15)22-19/h1-9,11-12H,10H2,(H,22,25).
What are the key properties of 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one?
16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one has a molecular weight of 326.36 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-phenyl-8,13,17,18-tetrazatetracyclo[9.7.0.02,7.014,18]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one is sourced from PubChem (CID 135929509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).