3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

C18H19FN2O2 — CID 3894255

IUPAC3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESCC12CCC(c3c(C(=O)O)nn(-c4ccc(F)cc4)c31)C2(C)C
InChIInChI=1S/C18H19FN2O2/c1-17(2)12-8-9-18(17,3)15-13(12)14(16(22)23)20-21(15)11-6-4-10(19)5-7-11/h4-7,12H,8-9H2,1-3H3,(H,22,23)
InChIKeyNGXMOYFGFNYMJV-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.88
Rot. Bonds2

About 3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (PubChem CID 3894255) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
PubChem CID3894255
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESCC12CCC(c3c(C(=O)O)nn(-c4ccc(F)cc4)c31)C2(C)C
InChIInChI=1S/C18H19FN2O2/c1-17(2)12-8-9-18(17,3)15-13(12)14(16(22)23)20-21(15)11-6-4-10(19)5-7-11/h4-7,12H,8-9H2,1-3H3,(H,22,23)
InChIKeyNGXMOYFGFNYMJV-UHFFFAOYSA-N
XLogP3.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (CID 3894255) is 3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is CC12CCC(c3c(C(=O)O)nn(-c4ccc(F)cc4)c31)C2(C)C.
What is the InChIKey of 3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The InChIKey is NGXMOYFGFNYMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-17(2)12-8-9-18(17,3)15-13(12)14(16(22)23)20-21(15)11-6-4-10(19)5-7-11/h4-7,12H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 3894255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).