4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide

C22H16BrClN4O3 — CID 3797377

IUPAC4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1C2C(=O)N(c3ccc(Br)cc3)C(=O)C2C2C=CC=NN21
InChIInChI=1S/C22H16BrClN4O3/c23-12-3-9-15(10-4-12)27-21(30)17-16-2-1-11-25-28(16)19(18(17)22(27)31)20(29)26-14-7-5-13(24)6-8-14/h1-11,16-19H,(H,26,29)
InChIKeyBHPLIEJHEHUWDG-UHFFFAOYSA-N
MW499.75 g/mol
LogP3.46
Rot. Bonds3

About 4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide

4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide (PubChem CID 3797377) has the molecular formula C22H16BrClN4O3 and a molecular weight of 499.75 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
PubChem CID3797377
Molecular FormulaC22H16BrClN4O3
Molecular Weight499.75 g/mol
Exact Mass498.01
IUPAC Name4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1C2C(=O)N(c3ccc(Br)cc3)C(=O)C2C2C=CC=NN21
InChIInChI=1S/C22H16BrClN4O3/c23-12-3-9-15(10-4-12)27-21(30)17-16-2-1-11-25-28(16)19(18(17)22(27)31)20(29)26-14-7-5-13(24)6-8-14/h1-11,16-19H,(H,26,29)
InChIKeyBHPLIEJHEHUWDG-UHFFFAOYSA-N
XLogP3.46
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 92509063
(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
4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 4689043
(1R,2S,6S,7S)-4-(4-bromophenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51444405
4-(4-chlorophenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 4516792
(1S,2S,6R,7S)-4-(4-bromophenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 26885901
4-naphthalen-1-yl-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 3391926
[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
N-(4-chlorophenyl)-14-(4-fluorophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3811635
(1R,2S,6S,7R)-4-(3,5-dichlorophenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 41020778
(1R,2S,6S,7R)-7-(2,2-dimethylpropanoyl)-4-(4-fluorophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 41033534

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The IUPAC name of 4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide (CID 3797377) is 4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The canonical SMILES for 4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide is O=C(Nc1ccc(Cl)cc1)C1C2C(=O)N(c3ccc(Br)cc3)C(=O)C2C2C=CC=NN21.
What is the InChIKey of 4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The InChIKey is BHPLIEJHEHUWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN4O3/c23-12-3-9-15(10-4-12)27-21(30)17-16-2-1-11-25-28(16)19(18(17)22(27)31)20(29)26-14-7-5-13(24)6-8-14/h1-11,16-19H,(H,26,29).
What are the key properties of 4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide has a molecular weight of 499.75 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide is sourced from PubChem (CID 3797377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).