[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

C22H19ClFN3O3 — CID 55999168

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C22H19ClFN3O3/c23-20-8-2-15-13-16(1-7-19(15)25-20)22(29)30-14-21(28)27-11-9-26(10-12-27)18-5-3-17(24)4-6-18/h1-8,13H,9-12,14H2
InChIKeyDNDADBGUUMQBGY-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.53
Rot. Bonds4

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (PubChem CID 55999168) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
PubChem CID55999168
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C22H19ClFN3O3/c23-20-8-2-15-13-16(1-7-19(15)25-20)22(29)30-14-21(28)27-11-9-26(10-12-27)18-5-3-17(24)4-6-18/h1-8,13H,9-12,14H2
InChIKeyDNDADBGUUMQBGY-UHFFFAOYSA-N
XLogP3.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (CID 55999168) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The InChIKey is DNDADBGUUMQBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c23-20-8-2-15-13-16(1-7-19(15)25-20)22(29)30-14-21(28)27-11-9-26(10-12-27)18-5-3-17(24)4-6-18/h1-8,13H,9-12,14H2.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate has a molecular weight of 427.86 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55999168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).