(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

C24H21N3O3 — CID 124894747

IUPAC(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(=O)c2ccccc2)N2N=CC=C[C@@H]32)c(C)c1
InChIInChI=1S/C24H21N3O3/c1-14-10-11-17(15(2)13-14)26-23(29)19-18-9-6-12-25-27(18)21(20(19)24(26)30)22(28)16-7-4-3-5-8-16/h3-13,18-21H,1-2H3/t18-,19-,20-,21-/m0/s1
InChIKeyRYVFXXUJONFDDV-TUFLPTIASA-N
MW399.45 g/mol
LogP2.90
Rot. Bonds3

About (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

(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 (PubChem CID 124894747) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124894747
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(=O)c2ccccc2)N2N=CC=C[C@@H]32)c(C)c1
InChIInChI=1S/C24H21N3O3/c1-14-10-11-17(15(2)13-14)26-23(29)19-18-9-6-12-25-27(18)21(20(19)24(26)30)22(28)16-7-4-3-5-8-16/h3-13,18-21H,1-2H3/t18-,19-,20-,21-/m0/s1
InChIKeyRYVFXXUJONFDDV-TUFLPTIASA-N
XLogP2.90
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
(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
(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
(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
(1S,2R,6R,7S)-7-benzoyl-4-[2-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 100883535
(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
(1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124924742
(1S,2S,6R,7S)-7-benzoyl-4-(4-fluorophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51900853
7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 5132050
[4-[(1R,2R,6S,7R)-7-benzoyl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-dien-4-yl]phenyl] acetate
CID 27829318

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(=O)c2ccccc2)N2N=CC=C[C@@H]32)c(C)c1.
What is the InChIKey of (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?
The InChIKey is RYVFXXUJONFDDV-TUFLPTIASA-N. The full InChI is InChI=1S/C24H21N3O3/c1-14-10-11-17(15(2)13-14)26-23(29)19-18-9-6-12-25-27(18)21(20(19)24(26)30)22(28)16-7-4-3-5-8-16/h3-13,18-21H,1-2H3/t18-,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124894747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).