11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid

C21H22FN5O2 — CID 58992942

IUPAC11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCC(C)(C)n1nnnc1-2
InChIInChI=1S/C21H22FN5O2/c1-11(2)17-16(20(28)29)15(12-5-7-13(22)8-6-12)14-9-10-21(3,4)27-19(18(14)23-17)24-25-26-27/h5-8,11H,9-10H2,1-4H3,(H,28,29)
InChIKeyJWKGNOAUVSEHGV-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.04
Rot. Bonds3

About 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid

11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid (PubChem CID 58992942) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid.

Molecular Properties

Compound Name11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid
PubChem CID58992942
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCC(C)(C)n1nnnc1-2
InChIInChI=1S/C21H22FN5O2/c1-11(2)17-16(20(28)29)15(12-5-7-13(22)8-6-12)14-9-10-21(3,4)27-19(18(14)23-17)24-25-26-27/h5-8,11H,9-10H2,1-4H3,(H,28,29)
InChIKeyJWKGNOAUVSEHGV-UHFFFAOYSA-N
XLogP4.04
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid?
The IUPAC name of 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid (CID 58992942) is 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid.
What is the SMILES notation for 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid?
The canonical SMILES for 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCC(C)(C)n1nnnc1-2.
What is the InChIKey of 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid?
The InChIKey is JWKGNOAUVSEHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-11(2)17-16(20(28)29)15(12-5-7-13(22)8-6-12)14-9-10-21(3,4)27-19(18(14)23-17)24-25-26-27/h5-8,11H,9-10H2,1-4H3,(H,28,29).
What are the key properties of 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid?
11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid has a molecular weight of 395.44 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-7,7-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylic acid is sourced from PubChem (CID 58992942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).