(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

C23H18N4O5 — CID 27752068

IUPAC(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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)N1N=CC=C[C@@H]21
InChIInChI=1S/C23H18N4O5/c1-13-12-15(27(31)32)9-10-16(13)25-22(29)18-17-8-5-11-24-26(17)20(19(18)23(25)30)21(28)14-6-3-2-4-7-14/h2-12,17-20H,1H3/t17-,18-,19-,20+/m0/s1
InChIKeyDIKMEPIJUPGTNE-LWYYNNOASA-N
MW430.42 g/mol
LogP2.50
Rot. Bonds4

About (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

(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 (PubChem CID 27752068) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27752068
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name(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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)N1N=CC=C[C@@H]21
InChIInChI=1S/C23H18N4O5/c1-13-12-15(27(31)32)9-10-16(13)25-22(29)18-17-8-5-11-24-26(17)20(19(18)23(25)30)21(28)14-6-3-2-4-7-14/h2-12,17-20H,1H3/t17-,18-,19-,20+/m0/s1
InChIKeyDIKMEPIJUPGTNE-LWYYNNOASA-N
XLogP2.50
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.50
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

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
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-chloro-5-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3440029
(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
11-benzoyl-14-(2-methyl-4-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3395023
(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)-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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)N1N=CC=C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is DIKMEPIJUPGTNE-LWYYNNOASA-N. The full InChI is InChI=1S/C23H18N4O5/c1-13-12-15(27(31)32)9-10-16(13)25-22(29)18-17-8-5-11-24-26(17)20(19(18)23(25)30)21(28)14-6-3-2-4-7-14/h2-12,17-20H,1H3/t17-,18-,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 27752068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).