3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one

C19H11N3O — CID 53388867

IUPAC3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one
SMILESO=c1ccc2nc(-c3ccccc3)nn3c4ccccc4c1c23
InChIInChI=1S/C19H11N3O/c23-16-11-10-14-18-17(16)13-8-4-5-9-15(13)22(18)21-19(20-14)12-6-2-1-3-7-12/h1-11H
InChIKeyMANXJZVZCMYUIX-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.50
Rot. Bonds1

About 3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one

3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one (PubChem CID 53388867) has the molecular formula C19H11N3O and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one.

Molecular Properties

Compound Name3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one
PubChem CID53388867
Molecular FormulaC19H11N3O
Molecular Weight297.32 g/mol
Exact Mass297.09
IUPAC Name3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one
SMILESO=c1ccc2nc(-c3ccccc3)nn3c4ccccc4c1c23
InChIInChI=1S/C19H11N3O/c23-16-11-10-14-18-17(16)13-8-4-5-9-15(13)22(18)21-19(20-14)12-6-2-1-3-7-12/h1-11H
InChIKeyMANXJZVZCMYUIX-UHFFFAOYSA-N
XLogP3.50
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one?
The IUPAC name of 3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one (CID 53388867) is 3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one.
What is the SMILES notation for 3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one?
The canonical SMILES for 3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one is O=c1ccc2nc(-c3ccccc3)nn3c4ccccc4c1c23.
What is the InChIKey of 3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one?
The InChIKey is MANXJZVZCMYUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O/c23-16-11-10-14-18-17(16)13-8-4-5-9-15(13)22(18)21-19(20-14)12-6-2-1-3-7-12/h1-11H.
What are the key properties of 3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one?
3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one has a molecular weight of 297.32 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,4-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,6,9(16),10,12,14-heptaen-8-one is sourced from PubChem (CID 53388867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).