11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C22H16N4O2 — CID 59507079

IUPAC11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCC(c1ccccc1-c1ccccc1)N1C(=O)c2cnc3[nH]ncc3c2C1=O
InChIInChI=1S/C22H16N4O2/c1-13(15-9-5-6-10-16(15)14-7-3-2-4-8-14)26-21(27)18-11-23-20-17(12-24-25-20)19(18)22(26)28/h2-13H,1H3,(H,23,24,25)
InChIKeyRTJDWOIRZRBNLB-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.98
Rot. Bonds3

About 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 59507079) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID59507079
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCC(c1ccccc1-c1ccccc1)N1C(=O)c2cnc3[nH]ncc3c2C1=O
InChIInChI=1S/C22H16N4O2/c1-13(15-9-5-6-10-16(15)14-7-3-2-4-8-14)26-21(27)18-11-23-20-17(12-24-25-20)19(18)22(26)28/h2-13H,1H3,(H,23,24,25)
InChIKeyRTJDWOIRZRBNLB-UHFFFAOYSA-N
XLogP3.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 59507079) is 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is CC(c1ccccc1-c1ccccc1)N1C(=O)c2cnc3[nH]ncc3c2C1=O.
What is the InChIKey of 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is RTJDWOIRZRBNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2/c1-13(15-9-5-6-10-16(15)14-7-3-2-4-8-14)26-21(27)18-11-23-20-17(12-24-25-20)19(18)22(26)28/h2-13H,1H3,(H,23,24,25).
What are the key properties of 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 368.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-(2-phenylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 59507079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).