6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid

C24H22FNO2 — CID 67735688

IUPAC6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCCc1ccccc1-2
InChIInChI=1S/C24H22FNO2/c1-14(2)22-21(24(27)28)20(16-10-12-17(25)13-11-16)19-9-5-7-15-6-3-4-8-18(15)23(19)26-22/h3-4,6,8,10-14H,5,7,9H2,1-2H3,(H,27,28)
InChIKeyHWXNQGNJZWLHKQ-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.86
Rot. Bonds3

About 6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid

6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid (PubChem CID 67735688) has the molecular formula C24H22FNO2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid
PubChem CID67735688
Molecular FormulaC24H22FNO2
Molecular Weight375.44 g/mol
Exact Mass375.16
IUPAC Name6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCCc1ccccc1-2
InChIInChI=1S/C24H22FNO2/c1-14(2)22-21(24(27)28)20(16-10-12-17(25)13-11-16)19-9-5-7-15-6-3-4-8-18(15)23(19)26-22/h3-4,6,8,10-14H,5,7,9H2,1-2H3,(H,27,28)
InChIKeyHWXNQGNJZWLHKQ-UHFFFAOYSA-N
XLogP5.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid (CID 67735688) is 6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCCc1ccccc1-2.
What is the InChIKey of 6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid?
The InChIKey is HWXNQGNJZWLHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2/c1-14(2)22-21(24(27)28)20(16-10-12-17(25)13-11-16)19-9-5-7-15-6-3-4-8-18(15)23(19)26-22/h3-4,6,8,10-14H,5,7,9H2,1-2H3,(H,27,28).
What are the key properties of 6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid?
6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid has a molecular weight of 375.44 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid is sourced from PubChem (CID 67735688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).