2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

C15H12N4O — CID 155526492

IUPAC2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccccc3)nc3cncc1c32
InChIInChI=1S/C15H12N4O/c20-15-11-8-16-9-12-13(11)19(7-6-17-15)14(18-12)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,20)
InChIKeyHGEXZETWBZYAAC-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.84
Rot. Bonds1

About 2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (PubChem CID 155526492) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.

Molecular Properties

Compound Name2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
PubChem CID155526492
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccccc3)nc3cncc1c32
InChIInChI=1S/C15H12N4O/c20-15-11-8-16-9-12-13(11)19(7-6-17-15)14(18-12)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,20)
InChIKeyHGEXZETWBZYAAC-UHFFFAOYSA-N
XLogP1.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The IUPAC name of 2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (CID 155526492) is 2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.
What is the SMILES notation for 2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The canonical SMILES for 2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is O=C1NCCn2c(-c3ccccc3)nc3cncc1c32.
What is the InChIKey of 2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The InChIKey is HGEXZETWBZYAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c20-15-11-8-16-9-12-13(11)19(7-6-17-15)14(18-12)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,20).
What are the key properties of 2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one has a molecular weight of 264.29 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is sourced from PubChem (CID 155526492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).