6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid

C21H14FIN4O4 — CID 90737018

IUPAC6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESN#Cc1ccc(C23C(=O)NC(=O)N2C2CN(C(=O)O)C3(c3ccc(F)cc3)C2)cc1I
InChIInChI=1S/C21H14FIN4O4/c22-14-5-3-12(4-6-14)20-8-15(10-26(20)19(30)31)27-18(29)25-17(28)21(20,27)13-2-1-11(9-24)16(23)7-13/h1-7,15H,8,10H2,(H,30,31)(H,25,28,29)
InChIKeyFWRSRRFBGBVDRJ-UHFFFAOYSA-N
MW532.27 g/mol
LogP2.71
Rot. Bonds2

About 6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid

6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 90737018) has the molecular formula C21H14FIN4O4 and a molecular weight of 532.27 g/mol. Its IUPAC name is 6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID90737018
Molecular FormulaC21H14FIN4O4
Molecular Weight532.27 g/mol
Exact Mass532.00
IUPAC Name6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESN#Cc1ccc(C23C(=O)NC(=O)N2C2CN(C(=O)O)C3(c3ccc(F)cc3)C2)cc1I
InChIInChI=1S/C21H14FIN4O4/c22-14-5-3-12(4-6-14)20-8-15(10-26(20)19(30)31)27-18(29)25-17(28)21(20,27)13-2-1-11(9-24)16(23)7-13/h1-7,15H,8,10H2,(H,30,31)(H,25,28,29)
InChIKeyFWRSRRFBGBVDRJ-UHFFFAOYSA-N
XLogP2.71
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.27
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of 6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 90737018) is 6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid.
What is the SMILES notation for 6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for 6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid is N#Cc1ccc(C23C(=O)NC(=O)N2C2CN(C(=O)O)C3(c3ccc(F)cc3)C2)cc1I.
What is the InChIKey of 6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is FWRSRRFBGBVDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FIN4O4/c22-14-5-3-12(4-6-14)20-8-15(10-26(20)19(30)31)27-18(29)25-17(28)21(20,27)13-2-1-11(9-24)16(23)7-13/h1-7,15H,8,10H2,(H,30,31)(H,25,28,29).
What are the key properties of 6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 532.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyano-3-iodophenyl)-7-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 90737018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).