7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide

C26H32FNO2 — CID 123262771

IUPAC7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC2=C(F)C=CC=CC2CC)=CC=C1C(=O)NC(C)C(C)(C)O
InChIInChI=1S/C26H32FNO2/c1-6-20-10-8-9-11-24(27)22(20)16-13-19-12-15-21(7-2)23(17-14-19)25(29)28-18(3)26(4,5)30/h8-12,14-15,17-18,20-21,30H,6-7H2,1-5H3,(H,28,29)
InChIKeyAUPBPSULMDNDLK-UHFFFAOYSA-N
MW409.55 g/mol
LogP5.09
Rot. Bonds5

About 7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide

7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123262771) has the molecular formula C26H32FNO2 and a molecular weight of 409.55 g/mol. Its IUPAC name is 7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123262771
Molecular FormulaC26H32FNO2
Molecular Weight409.55 g/mol
Exact Mass409.24
IUPAC Name7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC2=C(F)C=CC=CC2CC)=CC=C1C(=O)NC(C)C(C)(C)O
InChIInChI=1S/C26H32FNO2/c1-6-20-10-8-9-11-24(27)22(20)16-13-19-12-15-21(7-2)23(17-14-19)25(29)28-18(3)26(4,5)30/h8-12,14-15,17-18,20-21,30H,6-7H2,1-5H3,(H,28,29)
InChIKeyAUPBPSULMDNDLK-UHFFFAOYSA-N
XLogP5.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide (CID 123262771) is 7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide is CCC1C=CC(C#CC2=C(F)C=CC=CC2CC)=CC=C1C(=O)NC(C)C(C)(C)O.
What is the InChIKey of 7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is AUPBPSULMDNDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO2/c1-6-20-10-8-9-11-24(27)22(20)16-13-19-12-15-21(7-2)23(17-14-19)25(29)28-18(3)26(4,5)30/h8-12,14-15,17-18,20-21,30H,6-7H2,1-5H3,(H,28,29).
What are the key properties of 7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[2-(7-ethyl-2-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123262771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).