(2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C20H16Cl3N3O2 — CID 92557138

IUPAC(2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)N1CCCN1[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl3N3O2/c21-12-4-2-11(3-5-12)17-16-18(25-9-1-8-24(17)25)20(28)26(19(16)27)13-6-7-14(22)15(23)10-13/h2-7,10,16-18H,1,8-9H2/t16-,17-,18-/m0/s1
InChIKeyKAKFADBDXSIQQW-BZSNNMDCSA-N
MW436.73 g/mol
LogP4.18
Rot. Bonds2

About (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

(2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 92557138) has the molecular formula C20H16Cl3N3O2 and a molecular weight of 436.73 g/mol. Its IUPAC name is (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID92557138
Molecular FormulaC20H16Cl3N3O2
Molecular Weight436.73 g/mol
Exact Mass435.03
IUPAC Name(2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)N1CCCN1[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl3N3O2/c21-12-4-2-11(3-5-12)17-16-18(25-9-1-8-24(17)25)20(28)26(19(16)27)13-6-7-14(22)15(23)10-13/h2-7,10,16-18H,1,8-9H2/t16-,17-,18-/m0/s1
InChIKeyKAKFADBDXSIQQW-BZSNNMDCSA-N
XLogP4.18
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione with MolForge

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Related Compounds

(2S,6R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585472
(2R,6R,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7322059
(2R,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7322061
(2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11897293
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11896291
(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
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
(2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7407197
(2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6987717
(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,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7232547

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 92557138) is (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)N1CCCN1[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is KAKFADBDXSIQQW-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H16Cl3N3O2/c21-12-4-2-11(3-5-12)17-16-18(25-9-1-8-24(17)25)20(28)26(19(16)27)13-6-7-14(22)15(23)10-13/h2-7,10,16-18H,1,8-9H2/t16-,17-,18-/m0/s1.
What are the key properties of (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 436.73 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 92557138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).