2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione

C24H14Cl2FN3O2 — CID 86630634

IUPAC2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1cc2cccc(Cl)c2nc1-c1cc(F)cnc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H14Cl2FN3O2/c1-12(30-23(31)15-6-2-3-7-16(15)24(30)32)17-9-13-5-4-8-19(25)20(13)29-21(17)18-10-14(27)11-28-22(18)26/h2-12H,1H3/t12-/m0/s1
InChIKeyWWUXQTPCVHSAKY-LBPRGKRZSA-N
MW466.30 g/mol
LogP6.10
Rot. Bonds3

About 2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione

2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 86630634) has the molecular formula C24H14Cl2FN3O2 and a molecular weight of 466.30 g/mol. Its IUPAC name is 2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
PubChem CID86630634
Molecular FormulaC24H14Cl2FN3O2
Molecular Weight466.30 g/mol
Exact Mass465.04
IUPAC Name2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1cc2cccc(Cl)c2nc1-c1cc(F)cnc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H14Cl2FN3O2/c1-12(30-23(31)15-6-2-3-7-16(15)24(30)32)17-9-13-5-4-8-19(25)20(13)29-21(17)18-10-14(27)11-28-22(18)26/h2-12H,1H3/t12-/m0/s1
InChIKeyWWUXQTPCVHSAKY-LBPRGKRZSA-N
XLogP6.10
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 86630634) is 2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione is C[C@@H](c1cc2cccc(Cl)c2nc1-c1cc(F)cnc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is WWUXQTPCVHSAKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H14Cl2FN3O2/c1-12(30-23(31)15-6-2-3-7-16(15)24(30)32)17-9-13-5-4-8-19(25)20(13)29-21(17)18-10-14(27)11-28-22(18)26/h2-12H,1H3/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 466.30 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 86630634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).