11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C24H24N4O2 — CID 167213446

IUPAC11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C24H24N4O2/c1-17-7-5-6-10-19(17)15-27-13-14-28-21-11-12-26(16-20(21)22(29)25-24(27)28)23(30)18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
InChIKeyBNGLGNLIUDZWDT-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.77
Rot. Bonds3

About 11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 167213446) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID167213446
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C24H24N4O2/c1-17-7-5-6-10-19(17)15-27-13-14-28-21-11-12-26(16-20(21)22(29)25-24(27)28)23(30)18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
InChIKeyBNGLGNLIUDZWDT-UHFFFAOYSA-N
XLogP2.77
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 167213446) is 11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.
What is the SMILES notation for 11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is BNGLGNLIUDZWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-17-7-5-6-10-19(17)15-27-13-14-28-21-11-12-26(16-20(21)22(29)25-24(27)28)23(30)18-8-3-2-4-9-18/h2-10H,11-16H2,1H3.
What are the key properties of 11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 400.48 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 167213446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).