7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C24H20N4O7 — CID 3948072

IUPAC7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCOc1ccc(C(=O)C2C3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C3C=CC=NN32)cc1OC
InChIInChI=1S/C24H20N4O7/c1-34-17-10-5-13(12-18(17)35-2)22(29)21-20-19(16-4-3-11-25-27(16)21)23(30)26(24(20)31)14-6-8-15(9-7-14)28(32)33/h3-12,16,19-21H,1-2H3
InChIKeyAHWPIDXIVWTZQJ-UHFFFAOYSA-N
MW476.45 g/mol
LogP2.21
Rot. Bonds6

About 7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 3948072) has the molecular formula C24H20N4O7 and a molecular weight of 476.45 g/mol. Its IUPAC name is 7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID3948072
Molecular FormulaC24H20N4O7
Molecular Weight476.45 g/mol
Exact Mass476.13
IUPAC Name7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCOc1ccc(C(=O)C2C3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C3C=CC=NN32)cc1OC
InChIInChI=1S/C24H20N4O7/c1-34-17-10-5-13(12-18(17)35-2)22(29)21-20-19(16-4-3-11-25-27(16)21)23(30)26(24(20)31)14-6-8-15(9-7-14)28(32)33/h3-12,16,19-21H,1-2H3
InChIKeyAHWPIDXIVWTZQJ-UHFFFAOYSA-N
XLogP2.21
TPSA131.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51459169
(1R,2R,6S,7R)-7-(4-methoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 41067025
(1R,2R,6R,7S)-7-(4-methoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124894849
(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
(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
7-(3,4-dimethoxybenzoyl)-4-(2-methoxyphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3796022
4-(2,4-dichlorophenyl)-7-(3,4-dimethoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3423554
4-(4-acetylphenyl)-7-(4-methoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3627725
7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3832644
(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-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

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of 7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (CID 3948072) is 7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for 7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for 7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is COc1ccc(C(=O)C2C3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C3C=CC=NN32)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is AHWPIDXIVWTZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O7/c1-34-17-10-5-13(12-18(17)35-2)22(29)21-20-19(16-4-3-11-25-27(16)21)23(30)26(24(20)31)14-6-8-15(9-7-14)28(32)33/h3-12,16,19-21H,1-2H3.
What are the key properties of 7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 476.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 3948072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).