3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid

C26H30FNO2 — CID 54315756

IUPAC3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CCC=C2c3ccccc3CCc3cc(F)ccc32)CC1
InChIInChI=1S/C26H30FNO2/c27-22-10-11-24-21(18-22)9-8-20-4-1-2-5-23(20)25(24)6-3-15-28-16-13-19(14-17-28)7-12-26(29)30/h1-2,4-6,10-11,18-19H,3,7-9,12-17H2,(H,29,30)
InChIKeySOAVKHQDKCNRQN-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.32
Rot. Bonds6

About 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid

3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid (PubChem CID 54315756) has the molecular formula C26H30FNO2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid
PubChem CID54315756
Molecular FormulaC26H30FNO2
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CCC=C2c3ccccc3CCc3cc(F)ccc32)CC1
InChIInChI=1S/C26H30FNO2/c27-22-10-11-24-21(18-22)9-8-20-4-1-2-5-23(20)25(24)6-3-15-28-16-13-19(14-17-28)7-12-26(29)30/h1-2,4-6,10-11,18-19H,3,7-9,12-17H2,(H,29,30)
InChIKeySOAVKHQDKCNRQN-UHFFFAOYSA-N
XLogP5.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid (CID 54315756) is 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(CCC=C2c3ccccc3CCc3cc(F)ccc32)CC1.
What is the InChIKey of 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid?
The InChIKey is SOAVKHQDKCNRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO2/c27-22-10-11-24-21(18-22)9-8-20-4-1-2-5-23(20)25(24)6-3-15-28-16-13-19(14-17-28)7-12-26(29)30/h1-2,4-6,10-11,18-19H,3,7-9,12-17H2,(H,29,30).
What are the key properties of 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid?
3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid has a molecular weight of 407.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 54315756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).