2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione

C25H25ClFN3O2 — CID 145951804

IUPAC2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione
SMILESC1=CC2=C(C(=C1)F)C(=O)N(C2=O)CCCCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
InChIInChI=1S/C25H25ClFN3O2/c26-17-10-11-18-21(12-14-29-22(18)16-17)28-13-5-3-1-2-4-6-15-30-24(31)19-8-7-9-20(27)23(19)25(30)32/h7-12,14,16H,1-6,13,15H2,(H,28,29)
InChIKeySUEGHCRUGJIPPY-UHFFFAOYSA-N
MW453.90 g/mol
LogP6.10
Rot. Bonds10

About 2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione

2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione (PubChem CID 145951804) has the molecular formula C25H25ClFN3O2 and a molecular weight of 453.90 g/mol. Its IUPAC name is 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione
PubChem CID145951804
Molecular FormulaC25H25ClFN3O2
Molecular Weight453.90 g/mol
Exact Mass453.16
IUPAC Name2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione
SMILESC1=CC2=C(C(=C1)F)C(=O)N(C2=O)CCCCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
InChIInChI=1S/C25H25ClFN3O2/c26-17-10-11-18-21(12-14-29-22(18)16-17)28-13-5-3-1-2-4-6-15-30-24(31)19-8-7-9-20(27)23(19)25(30)32/h7-12,14,16H,1-6,13,15H2,(H,28,29)
InChIKeySUEGHCRUGJIPPY-UHFFFAOYSA-N
XLogP6.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity651

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 56.10
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'}

Analyze 2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione with MolForge

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Related Compounds

AV-608
CID 9917079
Indibulin
CID 2929
Slv-310
CID 9888211
CID 121318866
CID 121318866
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CID 11156598
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-hexyl]-3-(1H-indol-3-yl)propionamide
CID 11249115
N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide
CID 11249560
N-[7-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-heptyl]-2-(1H-indol-3-yl)acetamide
CID 11283475
N-[6-(6-Chloro-1,2,3,4-tetrahydro-acridin-9-ylamino)-hexyl]4-(1H-Indol-3-yl)-butyramide
CID 11341331
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-pentyl]-4-(1H-indol-3-yl)butyramide
CID 11432076
6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 11562215
7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]heptanamide
CID 11599119

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione (CID 145951804) is 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione is C1=CC2=C(C(=C1)F)C(=O)N(C2=O)CCCCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl.
What is the InChIKey of 2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione?
The InChIKey is SUEGHCRUGJIPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2/c26-17-10-11-18-21(12-14-29-22(18)16-17)28-13-5-3-1-2-4-6-15-30-24(31)19-8-7-9-20(27)23(19)25(30)32/h7-12,14,16H,1-6,13,15H2,(H,28,29).
What are the key properties of 2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione?
2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione has a molecular weight of 453.90 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 145951804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).