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

C14H12FN3O4 — CID 91279333

IUPAC6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESO=C(O)N1CC2CC1C1(c3ccc(F)cc3)C(=O)NC(=O)N21
InChIInChI=1S/C14H12FN3O4/c15-8-3-1-7(2-4-8)14-10-5-9(6-17(10)13(21)22)18(14)12(20)16-11(14)19/h1-4,9-10H,5-6H2,(H,21,22)(H,16,19,20)
InChIKeyFJIOQCFLVGVAPL-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.71
Rot. Bonds1

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

6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 91279333) has the molecular formula C14H12FN3O4 and a molecular weight of 305.26 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID91279333
Molecular FormulaC14H12FN3O4
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESO=C(O)N1CC2CC1C1(c3ccc(F)cc3)C(=O)NC(=O)N21
InChIInChI=1S/C14H12FN3O4/c15-8-3-1-7(2-4-8)14-10-5-9(6-17(10)13(21)22)18(14)12(20)16-11(14)19/h1-4,9-10H,5-6H2,(H,21,22)(H,16,19,20)
InChIKeyFJIOQCFLVGVAPL-UHFFFAOYSA-N
XLogP0.71
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 135067206
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
5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69150132
(2R,4R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000232
1-(4-fluorophenyl)cyclopent-3-ene-1-carboxylic acid
CID 65353547
(1S)-2,2-bis(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 129382428
sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid
CID 174054519
2-[4-(4-fluorophenyl)-10-oxo-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636577
2-(4-fluoroanilino)piperidine-1-carboxylic acid
CID 90887307
3-amino-2-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 138597714
2-[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 67357191
2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid
CID 149110137

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 91279333) is 6-(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-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid is O=C(O)N1CC2CC1C1(c3ccc(F)cc3)C(=O)NC(=O)N21.
What is the InChIKey of 6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is FJIOQCFLVGVAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4/c15-8-3-1-7(2-4-8)14-10-5-9(6-17(10)13(21)22)18(14)12(20)16-11(14)19/h1-4,9-10H,5-6H2,(H,21,22)(H,16,19,20).
What are the key properties of 6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 91279333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).