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

C20H16Cl2N4O4 — CID 51585497

IUPAC(2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-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([N+](=O)[O-])c1)N1CCCN1[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N4O4/c21-12-4-2-11(3-5-12)17-16-18(24-9-1-8-23(17)24)20(28)25(19(16)27)13-6-7-14(22)15(10-13)26(29)30/h2-7,10,16-18H,1,8-9H2/t16-,17+,18+/m1/s1
InChIKeyGOHDMJMWXUVVEM-SQNIBIBYSA-N
MW447.28 g/mol
LogP3.44
Rot. Bonds3

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

(2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 51585497) has the molecular formula C20H16Cl2N4O4 and a molecular weight of 447.28 g/mol. Its IUPAC name is (2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID51585497
Molecular FormulaC20H16Cl2N4O4
Molecular Weight447.28 g/mol
Exact Mass446.05
IUPAC Name(2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-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([N+](=O)[O-])c1)N1CCCN1[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N4O4/c21-12-4-2-11(3-5-12)17-16-18(24-9-1-8-23(17)24)20(28)25(19(16)27)13-6-7-14(22)15(10-13)26(29)30/h2-7,10,16-18H,1,8-9H2/t16-,17+,18+/m1/s1
InChIKeyGOHDMJMWXUVVEM-SQNIBIBYSA-N
XLogP3.44
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,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
(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
(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
(2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7232547
(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,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
(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
4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3816481
(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

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (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) is (2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-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([N+](=O)[O-])c1)N1CCCN1[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is GOHDMJMWXUVVEM-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4/c21-12-4-2-11(3-5-12)17-16-18(24-9-1-8-23(17)24)20(28)25(19(16)27)13-6-7-14(22)15(10-13)26(29)30/h2-7,10,16-18H,1,8-9H2/t16-,17+,18+/m1/s1.
What are the key properties of (2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 447.28 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 51585497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).