butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate

C24H26FN3O2 — CID 50991398

IUPACbutyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCC3)nc2c1
InChIInChI=1S/C24H26FN3O2/c1-2-3-15-30-24(29)18-9-12-20-21(16-18)27-23(28-13-5-4-6-14-28)22(26-20)17-7-10-19(25)11-8-17/h7-12,16H,2-6,13-15H2,1H3
InChIKeyLNTSWYUOHQDHBB-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.38
Rot. Bonds6

About butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate

butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate (PubChem CID 50991398) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate
PubChem CID50991398
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Namebutyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCC3)nc2c1
InChIInChI=1S/C24H26FN3O2/c1-2-3-15-30-24(29)18-9-12-20-21(16-18)27-23(28-13-5-4-6-14-28)22(26-20)17-7-10-19(25)11-8-17/h7-12,16H,2-6,13-15H2,1H3
InChIKeyLNTSWYUOHQDHBB-UHFFFAOYSA-N
XLogP5.38
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 2826621
Propan-2-yl phenazine-2-carboxylate
CID 3767092
2-(4-Methyl-piperazin-1-yl)-quinoline-4-carboxylic acid ethyl ester
CID 11197326
3-Ethyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-carboxylic acid ethyl ester
CID 11209620
2-(4-Methyl-piperazin-1-yl)-3-propyl-quinoline-4-carboxylic acid ethyl ester
CID 11221525
4-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-3-carboxylic acid phenyl ester
CID 11358905
3-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-carboxylic acid ethyl ester
CID 11381434
Ethyl 3-phenylquinoxaline-6-carboxylate
CID 4641052
4-(2-Quinoxalinylamino)benzoic acid ethyl ester
CID 1482857
Methyl 3-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 913036
3-benzyl-5-(ethoxycarbonyl)-1-ethyl-2-methyl-1H-3,1-benzimidazol-3-ium perchlorate
CID 2876122
Methyl 2-(4-methyl-1-piperazinyl)-4-quinolinecarboxylate hydrochloride
CID 2976068

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate?
The IUPAC name of butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate (CID 50991398) is butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate.
What is the SMILES notation for butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate?
The canonical SMILES for butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate is CCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCC3)nc2c1.
What is the InChIKey of butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate?
The InChIKey is LNTSWYUOHQDHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-2-3-15-30-24(29)18-9-12-20-21(16-18)27-23(28-13-5-4-6-14-28)22(26-20)17-7-10-19(25)11-8-17/h7-12,16H,2-6,13-15H2,1H3.
What are the key properties of butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate?
butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluorophenyl)-3-piperidin-1-ylquinoxaline-6-carboxylate is sourced from PubChem (CID 50991398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).