2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione

C23H21ClFN3O2 — CID 145956481

IUPAC2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione
SMILESC1=CC2=C(C(=C1)F)C(=O)N(C2=O)CCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
InChIInChI=1S/C23H21ClFN3O2/c24-15-8-9-16-19(10-12-27-20(16)14-15)26-11-3-1-2-4-13-28-22(29)17-6-5-7-18(25)21(17)23(28)30/h5-10,12,14H,1-4,11,13H2,(H,26,27)
InChIKeyUHRNRVKMYQQPRJ-UHFFFAOYSA-N
MW425.90 g/mol
LogP5.00
Rot. Bonds8

About 2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione

2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione (PubChem CID 145956481) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione
PubChem CID145956481
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.90 g/mol
Exact Mass425.13
IUPAC Name2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione
SMILESC1=CC2=C(C(=C1)F)C(=O)N(C2=O)CCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
InChIInChI=1S/C23H21ClFN3O2/c24-15-8-9-16-19(10-12-27-20(16)14-15)26-11-3-1-2-4-13-28-22(29)17-6-5-7-18(25)21(17)23(28)30/h5-10,12,14H,1-4,11,13H2,(H,26,27)
InChIKeyUHRNRVKMYQQPRJ-UHFFFAOYSA-N
XLogP5.00
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity621

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione (CID 145956481) is 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione is C1=CC2=C(C(=C1)F)C(=O)N(C2=O)CCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl.
What is the InChIKey of 2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione?
The InChIKey is UHRNRVKMYQQPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c24-15-8-9-16-19(10-12-27-20(16)14-15)26-11-3-1-2-4-13-28-22(29)17-6-5-7-18(25)21(17)23(28)30/h5-10,12,14H,1-4,11,13H2,(H,26,27).
What are the key properties of 2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione?
2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione has a molecular weight of 425.90 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 145956481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).