(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

C21H22N4O5 — CID 51428267

IUPAC(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
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=CC=NN1[C@@H]2C(=O)C(C)(C)C
InChIInChI=1S/C21H22N4O5/c1-11-7-8-12(25(29)30)10-14(11)23-19(27)15-13-6-5-9-22-24(13)17(16(15)20(23)28)18(26)21(2,3)4/h5-10,13,15-17H,1-4H3/t13-,15+,16+,17-/m0/s1
InChIKeyQDGKZHNFOUFZDW-SVGFKBNWSA-N
MW410.43 g/mol
LogP2.23
Rot. Bonds3

About (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

(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 (PubChem CID 51428267) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51428267
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name(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
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=CC=NN1[C@@H]2C(=O)C(C)(C)C
InChIInChI=1S/C21H22N4O5/c1-11-7-8-12(25(29)30)10-14(11)23-19(27)15-13-6-5-9-22-24(13)17(16(15)20(23)28)18(26)21(2,3)4/h5-10,13,15-17H,1-4H3/t13-,15+,16+,17-/m0/s1
InChIKeyQDGKZHNFOUFZDW-SVGFKBNWSA-N
XLogP2.23
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(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
(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,2R,6S,7R)-7-benzoyl-4-(2-methyl-4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27752068
7-benzoyl-4-(2-methyl-4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3796579
7-benzoyl-4-(2-chloro-5-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3440029
4-(2,4-dimethylphenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3737018
(1R,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124894184
(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
(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
(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-(4-chlorophenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 4516792
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=CC=NN1[C@@H]2C(=O)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is QDGKZHNFOUFZDW-SVGFKBNWSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-11-7-8-12(25(29)30)10-14(11)23-19(27)15-13-6-5-9-22-24(13)17(16(15)20(23)28)18(26)21(2,3)4/h5-10,13,15-17H,1-4H3/t13-,15+,16+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51428267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).