6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one

C25H26ClFN2O3 — CID 20817842

IUPAC6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one
SMILESO=C(CCCCN1CCC(Nc2cc(=O)oc3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H26ClFN2O3/c26-18-6-9-24-21(15-18)22(16-25(31)32-24)28-20-10-13-29(14-11-20)12-2-1-3-23(30)17-4-7-19(27)8-5-17/h4-9,15-16,20,28H,1-3,10-14H2
InChIKeySWVDDJILLZDYPJ-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.51
Rot. Bonds8

About 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one

6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one (PubChem CID 20817842) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one
PubChem CID20817842
Molecular FormulaC25H26ClFN2O3
Molecular Weight456.95 g/mol
Exact Mass456.16
IUPAC Name6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one
SMILESO=C(CCCCN1CCC(Nc2cc(=O)oc3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H26ClFN2O3/c26-18-6-9-24-21(15-18)22(16-25(31)32-24)28-20-10-13-29(14-11-20)12-2-1-3-23(30)17-4-7-19(27)8-5-17/h4-9,15-16,20,28H,1-3,10-14H2
InChIKeySWVDDJILLZDYPJ-UHFFFAOYSA-N
XLogP5.51
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one?
The IUPAC name of 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one (CID 20817842) is 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one?
The canonical SMILES for 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one is O=C(CCCCN1CCC(Nc2cc(=O)oc3ccc(Cl)cc23)CC1)c1ccc(F)cc1.
What is the InChIKey of 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one?
The InChIKey is SWVDDJILLZDYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3/c26-18-6-9-24-21(15-18)22(16-25(31)32-24)28-20-10-13-29(14-11-20)12-2-1-3-23(30)17-4-7-19(27)8-5-17/h4-9,15-16,20,28H,1-3,10-14H2.
What are the key properties of 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one?
6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one has a molecular weight of 456.95 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one is sourced from PubChem (CID 20817842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).