11-(4-fluorophenyl)-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

C19H18FN5O2 — CID 58992790

IUPAC11-(4-fluorophenyl)-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)CCCn1nnnc1-2
InChIInChI=1S/C19H18FN5O2/c1-10(2)16-15(19(26)27)14(11-5-7-12(20)8-6-11)13-4-3-9-25-18(17(13)21-16)22-23-24-25/h5-8,10H,3-4,9H2,1-2H3,(H,26,27)
InChIKeyLSERRDUQNDYNLO-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.31
Rot. Bonds3

About 11-(4-fluorophenyl)-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)-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 58992790) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-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)-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 CID58992790
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name11-(4-fluorophenyl)-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)CCCn1nnnc1-2
InChIInChI=1S/C19H18FN5O2/c1-10(2)16-15(19(26)27)14(11-5-7-12(20)8-6-11)13-4-3-9-25-18(17(13)21-16)22-23-24-25/h5-8,10H,3-4,9H2,1-2H3,(H,26,27)
InChIKeyLSERRDUQNDYNLO-UHFFFAOYSA-N
XLogP3.31
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(4-fluorophenyl)-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)-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)-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 58992790) is 11-(4-fluorophenyl)-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)-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)-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)CCCn1nnnc1-2.
What is the InChIKey of 11-(4-fluorophenyl)-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 LSERRDUQNDYNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-10(2)16-15(19(26)27)14(11-5-7-12(20)8-6-11)13-4-3-9-25-18(17(13)21-16)22-23-24-25/h5-8,10H,3-4,9H2,1-2H3,(H,26,27).
What are the key properties of 11-(4-fluorophenyl)-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)-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 367.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-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 58992790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).