6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid

C23H21FN2O2 — CID 58992756

IUPAC6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCCc1cccnc1-2
InChIInChI=1S/C23H21FN2O2/c1-13(2)20-19(23(27)28)18(14-8-10-16(24)11-9-14)17-7-3-5-15-6-4-12-25-21(15)22(17)26-20/h4,6,8-13H,3,5,7H2,1-2H3,(H,27,28)
InChIKeyYMLDXNJMHCFQOL-UHFFFAOYSA-N
MW376.43 g/mol
LogP5.26
Rot. Bonds3

About 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid

6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid (PubChem CID 58992756) has the molecular formula C23H21FN2O2 and a molecular weight of 376.43 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid
PubChem CID58992756
Molecular FormulaC23H21FN2O2
Molecular Weight376.43 g/mol
Exact Mass376.16
IUPAC Name6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCCc1cccnc1-2
InChIInChI=1S/C23H21FN2O2/c1-13(2)20-19(23(27)28)18(14-8-10-16(24)11-9-14)17-7-3-5-15-6-4-12-25-21(15)22(17)26-20/h4,6,8-13H,3,5,7H2,1-2H3,(H,27,28)
InChIKeyYMLDXNJMHCFQOL-UHFFFAOYSA-N
XLogP5.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid (CID 58992756) is 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCCc1cccnc1-2.
What is the InChIKey of 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid?
The InChIKey is YMLDXNJMHCFQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2/c1-13(2)20-19(23(27)28)18(14-8-10-16(24)11-9-14)17-7-3-5-15-6-4-12-25-21(15)22(17)26-20/h4,6,8-13H,3,5,7H2,1-2H3,(H,27,28).
What are the key properties of 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid?
6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid is sourced from PubChem (CID 58992756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).