5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol

C25H22ClFN4O — CID 3406833

IUPAC5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol
SMILESOc1c(C(c2ccccn2)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12
InChIInChI=1S/C25H22ClFN4O/c26-21-16-20(25(32)23-19(21)4-3-11-29-23)24(22-5-1-2-10-28-22)31-14-12-30(13-15-31)18-8-6-17(27)7-9-18/h1-11,16,24,32H,12-15H2
InChIKeyTZGHJILNBSLQPO-UHFFFAOYSA-N
MW448.93 g/mol
LogP5.04
Rot. Bonds4

About 5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol

5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol (PubChem CID 3406833) has the molecular formula C25H22ClFN4O and a molecular weight of 448.93 g/mol. Its IUPAC name is 5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol
PubChem CID3406833
Molecular FormulaC25H22ClFN4O
Molecular Weight448.93 g/mol
Exact Mass448.15
IUPAC Name5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol
SMILESOc1c(C(c2ccccn2)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12
InChIInChI=1S/C25H22ClFN4O/c26-21-16-20(25(32)23-19(21)4-3-11-29-23)24(22-5-1-2-10-28-22)31-14-12-30(13-15-31)18-8-6-17(27)7-9-18/h1-11,16,24,32H,12-15H2
InChIKeyTZGHJILNBSLQPO-UHFFFAOYSA-N
XLogP5.04
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol?
The IUPAC name of 5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol (CID 3406833) is 5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol?
The canonical SMILES for 5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol is Oc1c(C(c2ccccn2)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12.
What is the InChIKey of 5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol?
The InChIKey is TZGHJILNBSLQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O/c26-21-16-20(25(32)23-19(21)4-3-11-29-23)24(22-5-1-2-10-28-22)31-14-12-30(13-15-31)18-8-6-17(27)7-9-18/h1-11,16,24,32H,12-15H2.
What are the key properties of 5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol?
5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol has a molecular weight of 448.93 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol is sourced from PubChem (CID 3406833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).