2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione

C25H15F3N2O3 — CID 66831363

IUPAC2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1[nH]c2ccc(F)cc2c(=O)c1-c1cc(F)cc(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H15F3N2O3/c1-12(30-24(32)17-4-2-3-5-18(17)25(30)33)22-21(13-8-15(27)10-16(28)9-13)23(31)19-11-14(26)6-7-20(19)29-22/h2-12H,1H3,(H,29,31)/t12-/m0/s1
InChIKeyXENUJNPKMKAEAQ-LBPRGKRZSA-N
MW448.40 g/mol
LogP4.97
Rot. Bonds3

About 2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione

2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 66831363) has the molecular formula C25H15F3N2O3 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID66831363
Molecular FormulaC25H15F3N2O3
Molecular Weight448.40 g/mol
Exact Mass448.10
IUPAC Name2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1[nH]c2ccc(F)cc2c(=O)c1-c1cc(F)cc(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H15F3N2O3/c1-12(30-24(32)17-4-2-3-5-18(17)25(30)33)22-21(13-8-15(27)10-16(28)9-13)23(31)19-11-14(26)6-7-20(19)29-22/h2-12H,1H3,(H,29,31)/t12-/m0/s1
InChIKeyXENUJNPKMKAEAQ-LBPRGKRZSA-N
XLogP4.97
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione (CID 66831363) is 2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione is C[C@@H](c1[nH]c2ccc(F)cc2c(=O)c1-c1cc(F)cc(F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is XENUJNPKMKAEAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H15F3N2O3/c1-12(30-24(32)17-4-2-3-5-18(17)25(30)33)22-21(13-8-15(27)10-16(28)9-13)23(31)19-11-14(26)6-7-20(19)29-22/h2-12H,1H3,(H,29,31)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione?
2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 448.40 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxo-1H-quinolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 66831363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).