(2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate

C25H21ClFN5O2 — CID 123809027

IUPAC(2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
SMILESO=C(OCc1ccnc(N2CCNCC2)c1)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H21ClFN5O2/c26-24-23(17-1-4-19(27)5-2-17)30-21-14-18(3-6-20(21)31-24)25(33)34-15-16-7-8-29-22(13-16)32-11-9-28-10-12-32/h1-8,13-14,28H,9-12,15H2
InChIKeyQXIMUUKMPMLBOQ-UHFFFAOYSA-N
MW477.93 g/mol
LogP4.25
Rot. Bonds5

About (2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate

(2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate (PubChem CID 123809027) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is (2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name(2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
PubChem CID123809027
Molecular FormulaC25H21ClFN5O2
Molecular Weight477.93 g/mol
Exact Mass477.14
IUPAC Name(2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
SMILESO=C(OCc1ccnc(N2CCNCC2)c1)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H21ClFN5O2/c26-24-23(17-1-4-19(27)5-2-17)30-21-14-18(3-6-20(21)31-24)25(33)34-15-16-7-8-29-22(13-16)32-11-9-28-10-12-32/h1-8,13-14,28H,9-12,15H2
InChIKeyQXIMUUKMPMLBOQ-UHFFFAOYSA-N
XLogP4.25
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-Quinoxalinylamino)benzoic acid ethyl ester
CID 1482857
Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137648104
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156018983
2-Pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 164613866
Ethyl 4-(pyrrolo[1,2-a]quinoxalin-4-ylamino)benzoate
CID 400207
Butyl 2-(4-fluorophenyl)-3-(piperidin-1-yl)quinoxaline-6-carboxylate
CID 50991398
US10781185, Example 90
CID 50991489
2-(4-Fluorophenyl)-3-(methyl(piperidin-4-yl)amino)quinoxaline-6-carboxylic acid
CID 50991568
2-Phenyl-3-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992110
2-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992112
3-(4-Fluorophenyl)-2-(4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992208
US10781185, Example 28
CID 50992298

Frequently Asked Questions

What is the IUPAC name of (2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The IUPAC name of (2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate (CID 123809027) is (2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for (2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The canonical SMILES for (2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate is O=C(OCc1ccnc(N2CCNCC2)c1)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of (2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The InChIKey is QXIMUUKMPMLBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c26-24-23(17-1-4-19(27)5-2-17)30-21-14-18(3-6-20(21)31-24)25(33)34-15-16-7-8-29-22(13-16)32-11-9-28-10-12-32/h1-8,13-14,28H,9-12,15H2.
What are the key properties of (2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
(2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate has a molecular weight of 477.93 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 123809027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).