2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione

C23H16F2N4O2 — CID 141370379

IUPAC2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16F2N4O2/c1-12(29-22(30)15-5-3-4-6-16(15)23(29)31)20-18(24)8-19-17(21(20)25)7-13(9-26-19)14-10-27-28(2)11-14/h3-12H,1-2H3
InChIKeyACNMLPXOTFHOEV-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.27
Rot. Bonds3

About 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione

2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione (PubChem CID 141370379) has the molecular formula C23H16F2N4O2 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione
PubChem CID141370379
Molecular FormulaC23H16F2N4O2
Molecular Weight418.40 g/mol
Exact Mass418.12
IUPAC Name2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16F2N4O2/c1-12(29-22(30)15-5-3-4-6-16(15)23(29)31)20-18(24)8-19-17(21(20)25)7-13(9-26-19)14-10-27-28(2)11-14/h3-12H,1-2H3
InChIKeyACNMLPXOTFHOEV-UHFFFAOYSA-N
XLogP4.27
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione (CID 141370379) is 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione is CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione?
The InChIKey is ACNMLPXOTFHOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O2/c1-12(29-22(30)15-5-3-4-6-16(15)23(29)31)20-18(24)8-19-17(21(20)25)7-13(9-26-19)14-10-27-28(2)11-14/h3-12H,1-2H3.
What are the key properties of 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione?
2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione has a molecular weight of 418.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 141370379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).