11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C25H19ClN4O2 — CID 25252278

IUPAC11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n(-c4ccc(C(C)=O)cc4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C25H19ClN4O2/c1-3-21-23(17-5-4-6-18(26)13-17)24-27-14-20-22(30(24)28-21)11-12-29(25(20)32)19-9-7-16(8-10-19)15(2)31/h4-14H,3H2,1-2H3
InChIKeyOKMCMALLNSNMSO-UHFFFAOYSA-N
MW442.91 g/mol
LogP5.12
Rot. Bonds4

About 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25252278) has the molecular formula C25H19ClN4O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25252278
Molecular FormulaC25H19ClN4O2
Molecular Weight442.91 g/mol
Exact Mass442.12
IUPAC Name11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n(-c4ccc(C(C)=O)cc4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C25H19ClN4O2/c1-3-21-23(17-5-4-6-18(26)13-17)24-27-14-20-22(30(24)28-21)11-12-29(25(20)32)19-9-7-16(8-10-19)15(2)31/h4-14H,3H2,1-2H3
InChIKeyOKMCMALLNSNMSO-UHFFFAOYSA-N
XLogP5.12
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469374
5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252072
5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469377
4-ethyl-5-(4-fluorophenyl)-11-pyridin-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469319
3-(3-chlorophenyl)-2-ethyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 56921095
4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25239736
ethyl 11-(3,5-dichlorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505084
5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 124908569
ethyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 10787491
methyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505098
methyl 11-(4-ethoxyphenyl)-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56920434
ethyl 11-(4-ethylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505211

Frequently Asked Questions

What is the IUPAC name of 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25252278) is 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(ncc3c(=O)n(-c4ccc(C(C)=O)cc4)ccc32)c1-c1cccc(Cl)c1.
What is the InChIKey of 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is OKMCMALLNSNMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2/c1-3-21-23(17-5-4-6-18(26)13-17)24-27-14-20-22(30(24)28-21)11-12-29(25(20)32)19-9-7-16(8-10-19)15(2)31/h4-14H,3H2,1-2H3.
What are the key properties of 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 442.91 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-acetylphenyl)-5-(3-chlorophenyl)-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 25252278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).