5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H19ClN4O3 — CID 53183905

IUPAC5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1cccc(C(=O)N2CCc3c(nc4cc(-c5ccccc5Cl)[nH]n4c3=O)C2)c1
InChIInChI=1S/C23H19ClN4O3/c1-31-15-6-4-5-14(11-15)22(29)27-10-9-17-20(13-27)25-21-12-19(26-28(21)23(17)30)16-7-2-3-8-18(16)24/h2-8,11-12,26H,9-10,13H2,1H3
InChIKeyBASRAGHFHQWWHN-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.55
Rot. Bonds3

About 5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183905) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183905
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1cccc(C(=O)N2CCc3c(nc4cc(-c5ccccc5Cl)[nH]n4c3=O)C2)c1
InChIInChI=1S/C23H19ClN4O3/c1-31-15-6-4-5-14(11-15)22(29)27-10-9-17-20(13-27)25-21-12-19(26-28(21)23(17)30)16-7-2-3-8-18(16)24/h2-8,11-12,26H,9-10,13H2,1H3
InChIKeyBASRAGHFHQWWHN-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 5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183905) is 5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1cccc(C(=O)N2CCc3c(nc4cc(-c5ccccc5Cl)[nH]n4c3=O)C2)c1.
What is the InChIKey of 5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is BASRAGHFHQWWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-31-15-6-4-5-14(11-15)22(29)27-10-9-17-20(13-27)25-21-12-19(26-28(21)23(17)30)16-7-2-3-8-18(16)24/h2-8,11-12,26H,9-10,13H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-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 5-(2-chlorophenyl)-12-(3-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).