12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H19ClN4O3 — CID 53183867

IUPAC12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H19ClN4O3/c1-31-20-8-7-15(24)11-17(20)22(29)27-10-9-16-19(13-27)25-21-12-18(26-28(21)23(16)30)14-5-3-2-4-6-14/h2-8,11-12,26H,9-10,13H2,1H3
InChIKeyLASJVRWBUCUITN-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.55
Rot. Bonds3

About 12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183867) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183867
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H19ClN4O3/c1-31-20-8-7-15(24)11-17(20)22(29)27-10-9-16-19(13-27)25-21-12-18(26-28(21)23(16)30)14-5-3-2-4-6-14/h2-8,11-12,26H,9-10,13H2,1H3
InChIKeyLASJVRWBUCUITN-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

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Frequently Asked Questions

What is the IUPAC name of 12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183867) is 12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(Cl)cc1C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is LASJVRWBUCUITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-31-20-8-7-15(24)11-17(20)22(29)27-10-9-16-19(13-27)25-21-12-18(26-28(21)23(16)30)14-5-3-2-4-6-14/h2-8,11-12,26H,9-10,13H2,1H3.
What are the key properties of 12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-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 12-(5-chloro-2-methoxybenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).