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

C24H21ClN4O3 — CID 53183909

IUPAC5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(CC(=O)N2CCc3c(nc4cc(-c5ccccc5Cl)[nH]n4c3=O)C2)cc1
InChIInChI=1S/C24H21ClN4O3/c1-32-16-8-6-15(7-9-16)12-23(30)28-11-10-18-21(14-28)26-22-13-20(27-29(22)24(18)31)17-4-2-3-5-19(17)25/h2-9,13,27H,10-12,14H2,1H3
InChIKeyAYMOSOMVPDUUKS-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.48
Rot. Bonds4

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

5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183909) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183909
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(CC(=O)N2CCc3c(nc4cc(-c5ccccc5Cl)[nH]n4c3=O)C2)cc1
InChIInChI=1S/C24H21ClN4O3/c1-32-16-8-6-15(7-9-16)12-23(30)28-11-10-18-21(14-28)26-22-13-20(27-29(22)24(18)31)17-4-2-3-5-19(17)25/h2-9,13,27H,10-12,14H2,1H3
InChIKeyAYMOSOMVPDUUKS-UHFFFAOYSA-N
XLogP3.48
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183909) is 5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(CC(=O)N2CCc3c(nc4cc(-c5ccccc5Cl)[nH]n4c3=O)C2)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is AYMOSOMVPDUUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-32-16-8-6-15(7-9-16)12-23(30)28-11-10-18-21(14-28)26-22-13-20(27-29(22)24(18)31)17-4-2-3-5-19(17)25/h2-9,13,27H,10-12,14H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 448.91 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-12-[2-(4-methoxyphenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).