6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide

C30H33FN2O3 — CID 11952738

IUPAC6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide
SMILESO=C(COCc1ccc(F)cc1)NCCCCCC(=O)NC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C30H33FN2O3/c31-25-17-13-22(14-18-25)20-36-21-29(35)32-19-7-1-2-12-28(34)33-30-26-10-5-3-8-23(26)15-16-24-9-4-6-11-27(24)30/h3-6,8-11,13-14,17-18,30H,1-2,7,12,15-16,19-21H2,(H,32,35)(H,33,34)
InChIKeyHTTGOFGTRZQFLV-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.02
Rot. Bonds11

About 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide

6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide (PubChem CID 11952738) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide.

Molecular Properties

Compound Name6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide
PubChem CID11952738
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide
SMILESO=C(COCc1ccc(F)cc1)NCCCCCC(=O)NC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C30H33FN2O3/c31-25-17-13-22(14-18-25)20-36-21-29(35)32-19-7-1-2-12-28(34)33-30-26-10-5-3-8-23(26)15-16-24-9-4-6-11-27(24)30/h3-6,8-11,13-14,17-18,30H,1-2,7,12,15-16,19-21H2,(H,32,35)(H,33,34)
InChIKeyHTTGOFGTRZQFLV-UHFFFAOYSA-N
XLogP5.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide?
The IUPAC name of 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide (CID 11952738) is 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide.
What is the SMILES notation for 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide?
The canonical SMILES for 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide is O=C(COCc1ccc(F)cc1)NCCCCCC(=O)NC1c2ccccc2CCc2ccccc21.
What is the InChIKey of 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide?
The InChIKey is HTTGOFGTRZQFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3/c31-25-17-13-22(14-18-25)20-36-21-29(35)32-19-7-1-2-12-28(34)33-30-26-10-5-3-8-23(26)15-16-24-9-4-6-11-27(24)30/h3-6,8-11,13-14,17-18,30H,1-2,7,12,15-16,19-21H2,(H,32,35)(H,33,34).
What are the key properties of 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide?
6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide has a molecular weight of 488.60 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)hexanamide is sourced from PubChem (CID 11952738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).