11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H19ClN4O3 — CID 53184033

IUPAC11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H19ClN4O3/c1-31-20-8-7-15(24)11-16(20)22(29)27-10-9-18-17(13-27)23(30)28-21(25-18)12-19(26-28)14-5-3-2-4-6-14/h2-8,11-12,26H,9-10,13H2,1H3
InChIKeyDQNIQFGXNZBBTF-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.55
Rot. Bonds3

About 11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184033) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184033
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H19ClN4O3/c1-31-20-8-7-15(24)11-16(20)22(29)27-10-9-18-17(13-27)23(30)28-21(25-18)12-19(26-28)14-5-3-2-4-6-14/h2-8,11-12,26H,9-10,13H2,1H3
InChIKeyDQNIQFGXNZBBTF-UHFFFAOYSA-N
XLogP3.55
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one 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-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184033) is 11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(Cl)cc1C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is DQNIQFGXNZBBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-31-20-8-7-15(24)11-16(20)22(29)27-10-9-18-17(13-27)23(30)28-21(25-18)12-19(26-28)14-5-3-2-4-6-14/h2-8,11-12,26H,9-10,13H2,1H3.
What are the key properties of 11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 434.88 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).