(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

C20H19Cl2N3O3 — CID 41020778

IUPAC(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
SMILESCC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIInChI=1S/C20H19Cl2N3O3/c1-20(2,3)17(26)16-15-14(13-5-4-6-23-25(13)16)18(27)24(19(15)28)12-8-10(21)7-11(22)9-12/h4-9,13-16H,1-3H3/t13-,14-,15+,16-/m1/s1
InChIKeyPBCZZUVKQDBLBP-LVQVYYBASA-N
MW420.30 g/mol
LogP3.32
Rot. Bonds2

About (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

(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 (PubChem CID 41020778) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41020778
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name(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
SMILESCC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIInChI=1S/C20H19Cl2N3O3/c1-20(2,3)17(26)16-15-14(13-5-4-6-23-25(13)16)18(27)24(19(15)28)12-8-10(21)7-11(22)9-12/h4-9,13-16H,1-3H3/t13-,14-,15+,16-/m1/s1
InChIKeyPBCZZUVKQDBLBP-LVQVYYBASA-N
XLogP3.32
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(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
(1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 11906823
(1S,2S,6R,7S)-7-(2,2-dimethylpropanoyl)-4-(2-methyl-5-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51428267
(1S,2R,6S,7R)-7-(2,2-dimethylpropanoyl)-4-(2-methyl-5-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 11905680
[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
(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
[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
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
(1S,2R,6S,7R)-4-(4-acetylphenyl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 11905675

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2C=CC=NN21.
What is the InChIKey of (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?
The InChIKey is PBCZZUVKQDBLBP-LVQVYYBASA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c1-20(2,3)17(26)16-15-14(13-5-4-6-23-25(13)16)18(27)24(19(15)28)12-8-10(21)7-11(22)9-12/h4-9,13-16H,1-3H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41020778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).