4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C24H19Cl2N3O5 — CID 3423554

IUPAC4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCOc1ccc(C(=O)C2C3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C3C3C=CC=NN32)cc1OC
InChIInChI=1S/C24H19Cl2N3O5/c1-33-17-8-5-12(10-18(17)34-2)22(30)21-20-19(16-4-3-9-27-29(16)21)23(31)28(24(20)32)15-7-6-13(25)11-14(15)26/h3-11,16,19-21H,1-2H3
InChIKeyBZCVAUDEJYXXOF-UHFFFAOYSA-N
MW500.34 g/mol
LogP3.61
Rot. Bonds5

About 4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 3423554) has the molecular formula C24H19Cl2N3O5 and a molecular weight of 500.34 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID3423554
Molecular FormulaC24H19Cl2N3O5
Molecular Weight500.34 g/mol
Exact Mass499.07
IUPAC Name4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCOc1ccc(C(=O)C2C3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C3C3C=CC=NN32)cc1OC
InChIInChI=1S/C24H19Cl2N3O5/c1-33-17-8-5-12(10-18(17)34-2)22(30)21-20-19(16-4-3-9-27-29(16)21)23(31)28(24(20)32)15-7-6-13(25)11-14(15)26/h3-11,16,19-21H,1-2H3
InChIKeyBZCVAUDEJYXXOF-UHFFFAOYSA-N
XLogP3.61
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7-(3,4-dimethoxybenzoyl)-4-(2-methoxyphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3796022
[4-[4-(2,4-dichlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 3821589
7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3948072
(1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51459169
(1R,2R,6S,7R)-7-benzoyl-4-(2-methoxyphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27787191
(1R,2R,6R,7S)-N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 124894873
(1S,2S,6R,7S)-7-(4-fluorobenzoyl)-4-(2-methoxy-5-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 98457043
[4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 40955840
[4-[(1S,2S,6R,7S)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 26885900
7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3832644
4-(4-acetylphenyl)-7-(4-methoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3627725
(1S,2R,6S,7S)-7-benzoyl-4-(2,4-dimethylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124894747

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of 4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (CID 3423554) is 4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for 4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is COc1ccc(C(=O)C2C3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C3C3C=CC=NN32)cc1OC.
What is the InChIKey of 4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is BZCVAUDEJYXXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5/c1-33-17-8-5-12(10-18(17)34-2)22(30)21-20-19(16-4-3-9-27-29(16)21)23(31)28(24(20)32)15-7-6-13(25)11-14(15)26/h3-11,16,19-21H,1-2H3.
What are the key properties of 4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 500.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 3423554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).