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

C24H15ClFN3O2 — CID 68947253

IUPAC2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1cc2cccc(Cl)c2nc1-c1cncc(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H15ClFN3O2/c1-13(29-23(30)17-6-2-3-7-18(17)24(29)31)19-10-14-5-4-8-20(25)22(14)28-21(19)15-9-16(26)12-27-11-15/h2-13H,1H3/t13-/m0/s1
InChIKeyMFNRIMNHOWURPO-ZDUSSCGKSA-N
MW431.85 g/mol
LogP5.45
Rot. Bonds3

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

2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 68947253) has the molecular formula C24H15ClFN3O2 and a molecular weight of 431.85 g/mol. Its IUPAC name is 2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
PubChem CID68947253
Molecular FormulaC24H15ClFN3O2
Molecular Weight431.85 g/mol
Exact Mass431.08
IUPAC Name2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1cc2cccc(Cl)c2nc1-c1cncc(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H15ClFN3O2/c1-13(29-23(30)17-6-2-3-7-18(17)24(29)31)19-10-14-5-4-8-20(25)22(14)28-21(19)15-9-16(26)12-27-11-15/h2-13H,1H3/t13-/m0/s1
InChIKeyMFNRIMNHOWURPO-ZDUSSCGKSA-N
XLogP5.45
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.85
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 68947253) is 2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione is C[C@@H](c1cc2cccc(Cl)c2nc1-c1cncc(F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is MFNRIMNHOWURPO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H15ClFN3O2/c1-13(29-23(30)17-6-2-3-7-18(17)24(29)31)19-10-14-5-4-8-20(25)22(14)28-21(19)15-9-16(26)12-27-11-15/h2-13H,1H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 431.85 g/mol, XLogP of 5.45, 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-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 68947253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).