(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

C24H20N4O5 — CID 124894184

IUPAC(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2N=CC=C[C@H]32)c(C)c1
InChIInChI=1S/C24H20N4O5/c1-13-8-9-17(14(2)11-13)26-23(30)19-18-7-4-10-25-27(18)21(20(19)24(26)31)22(29)15-5-3-6-16(12-15)28(32)33/h3-12,18-21H,1-2H3/t18-,19+,20+,21-/m1/s1
InChIKeyDLBRFBSADBVILO-IVAOSVALSA-N
MW444.45 g/mol
LogP2.81
Rot. Bonds4

About (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

(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 (PubChem CID 124894184) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124894184
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2N=CC=C[C@H]32)c(C)c1
InChIInChI=1S/C24H20N4O5/c1-13-8-9-17(14(2)11-13)26-23(30)19-18-7-4-10-25-27(18)21(20(19)24(26)31)22(29)15-5-3-6-16(12-15)28(32)33/h3-12,18-21H,1-2H3/t18-,19+,20+,21-/m1/s1
InChIKeyDLBRFBSADBVILO-IVAOSVALSA-N
XLogP2.81
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.81
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

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
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,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
(1R,2R,6R,7S)-7-(3-nitrobenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 100884853
(1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51450695
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
(1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51451800
(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,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40901549
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2N=CC=C[C@H]32)c(C)c1.
What is the InChIKey of (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?
The InChIKey is DLBRFBSADBVILO-IVAOSVALSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-13-8-9-17(14(2)11-13)26-23(30)19-18-7-4-10-25-27(18)21(20(19)24(26)31)22(29)15-5-3-6-16(12-15)28(32)33/h3-12,18-21H,1-2H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124894184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).