4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C21H19ClN4O5 — CID 3816481

IUPAC4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccccc1C1C2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)C2N2CCCN12
InChIInChI=1S/C21H19ClN4O5/c1-31-16-6-3-2-5-13(16)18-17-19(24-10-4-9-23(18)24)21(28)25(20(17)27)12-7-8-14(22)15(11-12)26(29)30/h2-3,5-8,11,17-19H,4,9-10H2,1H3
InChIKeyZUGSKSUVRQAMHQ-UHFFFAOYSA-N
MW442.86 g/mol
LogP2.79
Rot. Bonds4

About 4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 3816481) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID3816481
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Name4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccccc1C1C2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)C2N2CCCN12
InChIInChI=1S/C21H19ClN4O5/c1-31-16-6-3-2-5-13(16)18-17-19(24-10-4-9-23(18)24)21(28)25(20(17)27)12-7-8-14(22)15(11-12)26(29)30/h2-3,5-8,11,17-19H,4,9-10H2,1H3
InChIKeyZUGSKSUVRQAMHQ-UHFFFAOYSA-N
XLogP2.79
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.79
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

(2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98347257
(2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98347182
(2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585497
(2S,6R,7S)-4-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6558673
(2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313465
(2R,6S,7R)-7-(4-bromophenyl)-4-(4-chloro-3-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 124718381
(1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7313393
(2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 129428607
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6576897
(2S,6S,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313449
(2S,6S,7S)-7-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7276594
4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 2829237

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 3816481) is 4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is COc1ccccc1C1C2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)C2N2CCCN12.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is ZUGSKSUVRQAMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c1-31-16-6-3-2-5-13(16)18-17-19(24-10-4-9-23(18)24)21(28)25(20(17)27)12-7-8-14(22)15(11-12)26(29)30/h2-3,5-8,11,17-19H,4,9-10H2,1H3.
What are the key properties of 4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 442.86 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 3816481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).