(3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate

C23H21FN4O2 — CID 142447184

IUPAC(3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate
SMILESC#CC(C(=O)OCc1cccc(F)c1)c1nc2ccccc2nc1N1CCNCC1
InChIInChI=1S/C23H21FN4O2/c1-2-18(23(29)30-15-16-6-5-7-17(24)14-16)21-22(28-12-10-25-11-13-28)27-20-9-4-3-8-19(20)26-21/h1,3-9,14,18,25H,10-13,15H2
InChIKeyULNKYAPITVELSP-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.64
Rot. Bonds5

About (3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate

(3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate (PubChem CID 142447184) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate
PubChem CID142447184
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name(3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate
SMILESC#CC(C(=O)OCc1cccc(F)c1)c1nc2ccccc2nc1N1CCNCC1
InChIInChI=1S/C23H21FN4O2/c1-2-18(23(29)30-15-16-6-5-7-17(24)14-16)21-22(28-12-10-25-11-13-28)27-20-9-4-3-8-19(20)26-21/h1,3-9,14,18,25H,10-13,15H2
InChIKeyULNKYAPITVELSP-UHFFFAOYSA-N
XLogP2.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate?
The IUPAC name of (3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate (CID 142447184) is (3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate?
The canonical SMILES for (3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate is C#CC(C(=O)OCc1cccc(F)c1)c1nc2ccccc2nc1N1CCNCC1.
What is the InChIKey of (3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate?
The InChIKey is ULNKYAPITVELSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-2-18(23(29)30-15-16-6-5-7-17(24)14-16)21-22(28-12-10-25-11-13-28)27-20-9-4-3-8-19(20)26-21/h1,3-9,14,18,25H,10-13,15H2.
What are the key properties of (3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate?
(3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate has a molecular weight of 404.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate is sourced from PubChem (CID 142447184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).