3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid

C18H18F2N2O2 — CID 67029774

IUPAC3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid
SMILESCCC12CCC(CC1)c1c(C(=O)O)nn(-c3ccc(F)cc3F)c12
InChIInChI=1S/C18H18F2N2O2/c1-2-18-7-5-10(6-8-18)14-15(17(23)24)21-22(16(14)18)13-4-3-11(19)9-12(13)20/h3-4,9-10H,2,5-8H2,1H3,(H,23,24)
InChIKeyAVDBTNQUDVDLCD-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.17
Rot. Bonds3

About 3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid

3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid (PubChem CID 67029774) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid
PubChem CID67029774
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid
SMILESCCC12CCC(CC1)c1c(C(=O)O)nn(-c3ccc(F)cc3F)c12
InChIInChI=1S/C18H18F2N2O2/c1-2-18-7-5-10(6-8-18)14-15(17(23)24)21-22(16(14)18)13-4-3-11(19)9-12(13)20/h3-4,9-10H,2,5-8H2,1H3,(H,23,24)
InChIKeyAVDBTNQUDVDLCD-UHFFFAOYSA-N
XLogP4.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246902
ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 67030041
3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide
CID 67030182
(1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246949
4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 62875969
5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid
CID 28606361
1-(2,4-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952437
4-chloro-1-(2,4-difluorophenyl)-3-ethylpyrazole-5-carboxylic acid
CID 24729049
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 58882557
N-cyclohexyl-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
CID 24768480
(1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 15604395
(1S)-3-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 91474500

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid (CID 67029774) is 3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid is CCC12CCC(CC1)c1c(C(=O)O)nn(-c3ccc(F)cc3F)c12.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid?
The InChIKey is AVDBTNQUDVDLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c1-2-18-7-5-10(6-8-18)14-15(17(23)24)21-22(16(14)18)13-4-3-11(19)9-12(13)20/h3-4,9-10H,2,5-8H2,1H3,(H,23,24).
What are the key properties of 3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid?
3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid has a molecular weight of 332.35 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 67029774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).