3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol

C23H26ClFN4O — CID 28957531

IUPAC3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol
SMILESOCCCNCc1cc2ccc(F)cc2nc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H26ClFN4O/c24-19-3-1-4-21(14-19)28-8-10-29(11-9-28)23-18(16-26-7-2-12-30)13-17-5-6-20(25)15-22(17)27-23/h1,3-6,13-15,26,30H,2,7-12,16H2
InChIKeyITENZFOIEBZTCU-UHFFFAOYSA-N
MW428.94 g/mol
LogP3.83
Rot. Bonds7

About 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol

3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol (PubChem CID 28957531) has the molecular formula C23H26ClFN4O and a molecular weight of 428.94 g/mol. Its IUPAC name is 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol
PubChem CID28957531
Molecular FormulaC23H26ClFN4O
Molecular Weight428.94 g/mol
Exact Mass428.18
IUPAC Name3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol
SMILESOCCCNCc1cc2ccc(F)cc2nc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H26ClFN4O/c24-19-3-1-4-21(14-19)28-8-10-29(11-9-28)23-18(16-26-7-2-12-30)13-17-5-6-20(25)15-22(17)27-23/h1,3-6,13-15,26,30H,2,7-12,16H2
InChIKeyITENZFOIEBZTCU-UHFFFAOYSA-N
XLogP3.83
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol?
The IUPAC name of 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol (CID 28957531) is 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol is OCCCNCc1cc2ccc(F)cc2nc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol?
The InChIKey is ITENZFOIEBZTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O/c24-19-3-1-4-21(14-19)28-8-10-29(11-9-28)23-18(16-26-7-2-12-30)13-17-5-6-20(25)15-22(17)27-23/h1,3-6,13-15,26,30H,2,7-12,16H2.
What are the key properties of 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol?
3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol has a molecular weight of 428.94 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl]methylamino]propan-1-ol is sourced from PubChem (CID 28957531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).