(1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone

C16H11Cl2NO4 — CID 21481119

IUPAC(1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
SMILESO=C1C[C@H]2C(=O)C[C@H]1[C@@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C16H11Cl2NO4/c17-9-2-1-6(3-10(9)18)19-15(22)13-7-4-11(20)8(5-12(7)21)14(13)16(19)23/h1-3,7-8,13-14H,4-5H2/t7-,8+,13+,14-
InChIKeyYZRQPYPGJKUENX-ZPAAZFHLSA-N
MW352.17 g/mol
LogP2.28
Rot. Bonds1

About (1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone

(1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone (PubChem CID 21481119) has the molecular formula C16H11Cl2NO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
PubChem CID21481119
Molecular FormulaC16H11Cl2NO4
Molecular Weight352.17 g/mol
Exact Mass351.01
IUPAC Name(1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
SMILESO=C1C[C@H]2C(=O)C[C@H]1[C@@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C16H11Cl2NO4/c17-9-2-1-6(3-10(9)18)19-15(22)13-7-4-11(20)8(5-12(7)21)14(13)16(19)23/h1-3,7-8,13-14H,4-5H2/t7-,8+,13+,14-
InChIKeyYZRQPYPGJKUENX-ZPAAZFHLSA-N
XLogP2.28
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
The IUPAC name of (1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone (CID 21481119) is (1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone.
What is the SMILES notation for (1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
The canonical SMILES for (1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone is O=C1C[C@H]2C(=O)C[C@H]1[C@@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
The InChIKey is YZRQPYPGJKUENX-ZPAAZFHLSA-N. The full InChI is InChI=1S/C16H11Cl2NO4/c17-9-2-1-6(3-10(9)18)19-15(22)13-7-4-11(20)8(5-12(7)21)14(13)16(19)23/h1-3,7-8,13-14H,4-5H2/t7-,8+,13+,14-.
What are the key properties of (1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
(1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone has a molecular weight of 352.17 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone is sourced from PubChem (CID 21481119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).