(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H11ClFNO2 — CID 98477082

IUPAC(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1Cl)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H11ClFNO2/c16-10-6-9(17)3-4-11(10)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2/t7-,8-,12+,13+/m0/s1
InChIKeyLDLBFRAGUHJLQS-GYBADROVSA-N
MW291.71 g/mol
LogP2.79
Rot. Bonds1

About (1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98477082) has the molecular formula C15H11ClFNO2 and a molecular weight of 291.71 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98477082
Molecular FormulaC15H11ClFNO2
Molecular Weight291.71 g/mol
Exact Mass291.05
IUPAC Name(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1Cl)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H11ClFNO2/c16-10-6-9(17)3-4-11(10)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2/t7-,8-,12+,13+/m0/s1
InChIKeyLDLBFRAGUHJLQS-GYBADROVSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98477082) is (1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1Cl)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LDLBFRAGUHJLQS-GYBADROVSA-N. The full InChI is InChI=1S/C15H11ClFNO2/c16-10-6-9(17)3-4-11(10)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2/t7-,8-,12+,13+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 291.71 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98477082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).