7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide

C26H34FNO2 — CID 123681537

IUPAC7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESC=CC(F)=CC=C(C#CC1=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C1)CCC
InChIInChI=1S/C26H34FNO2/c1-7-10-20(14-17-23(27)9-3)11-12-21-13-16-22(8-2)24(18-15-21)25(29)28-19(4)26(5,6)30/h9,13-19,22,30H,3,7-8,10H2,1-2,4-6H3,(H,28,29)
InChIKeyLGDQCKYPABXSIY-UHFFFAOYSA-N
MW411.56 g/mol
LogP5.48
Rot. Bonds8

About 7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide

7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123681537) has the molecular formula C26H34FNO2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123681537
Molecular FormulaC26H34FNO2
Molecular Weight411.56 g/mol
Exact Mass411.26
IUPAC Name7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESC=CC(F)=CC=C(C#CC1=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C1)CCC
InChIInChI=1S/C26H34FNO2/c1-7-10-20(14-17-23(27)9-3)11-12-21-13-16-22(8-2)24(18-15-21)25(29)28-19(4)26(5,6)30/h9,13-19,22,30H,3,7-8,10H2,1-2,4-6H3,(H,28,29)
InChIKeyLGDQCKYPABXSIY-UHFFFAOYSA-N
XLogP5.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide (CID 123681537) is 7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide is C=CC(F)=CC=C(C#CC1=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C1)CCC.
What is the InChIKey of 7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is LGDQCKYPABXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO2/c1-7-10-20(14-17-23(27)9-3)11-12-21-13-16-22(8-2)24(18-15-21)25(29)28-19(4)26(5,6)30/h9,13-19,22,30H,3,7-8,10H2,1-2,4-6H3,(H,28,29).
What are the key properties of 7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 411.56 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123681537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).