3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione

C18H12N4O2 — CID 661148

IUPAC3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione
SMILESO=C1NC2c3ccccc3C(=O)N2c2c1cnn2-c1ccccc1
InChIInChI=1S/C18H12N4O2/c23-16-14-10-19-22(11-6-2-1-3-7-11)17(14)21-15(20-16)12-8-4-5-9-13(12)18(21)24/h1-10,15H,(H,20,23)
InChIKeyFGYIGBHAOHHCHP-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.27
Rot. Bonds1

About 3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione

3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione (PubChem CID 661148) has the molecular formula C18H12N4O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione.

Molecular Properties

Compound Name3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione
PubChem CID661148
Molecular FormulaC18H12N4O2
Molecular Weight316.32 g/mol
Exact Mass316.10
IUPAC Name3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione
SMILESO=C1NC2c3ccccc3C(=O)N2c2c1cnn2-c1ccccc1
InChIInChI=1S/C18H12N4O2/c23-16-14-10-19-22(11-6-2-1-3-7-11)17(14)21-15(20-16)12-8-4-5-9-13(12)18(21)24/h1-10,15H,(H,20,23)
InChIKeyFGYIGBHAOHHCHP-UHFFFAOYSA-N
XLogP2.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione?
The IUPAC name of 3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione (CID 661148) is 3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione.
What is the SMILES notation for 3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione?
The canonical SMILES for 3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione is O=C1NC2c3ccccc3C(=O)N2c2c1cnn2-c1ccccc1.
What is the InChIKey of 3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione?
The InChIKey is FGYIGBHAOHHCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2/c23-16-14-10-19-22(11-6-2-1-3-7-11)17(14)21-15(20-16)12-8-4-5-9-13(12)18(21)24/h1-10,15H,(H,20,23).
What are the key properties of 3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione?
3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione has a molecular weight of 316.32 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,10,12,14-pentaene-7,16-dione is sourced from PubChem (CID 661148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).