4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile

C28H22FN3O2 — CID 59552040

IUPAC4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile
SMILESN#Cc1ccc(O[C@@H](c2ccc(F)cc2)[C@@H](c2cccc3cccnc23)N2CCCC2=O)cc1
InChIInChI=1S/C28H22FN3O2/c29-22-12-10-21(11-13-22)28(34-23-14-8-19(18-30)9-15-23)27(32-17-3-7-25(32)33)24-6-1-4-20-5-2-16-31-26(20)24/h1-2,4-6,8-16,27-28H,3,7,17H2/t27-,28+/m1/s1
InChIKeyIOBFHXMVHCVWJT-IZLXSDGUSA-N
MW451.50 g/mol
LogP5.73
Rot. Bonds6

About 4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile

4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile (PubChem CID 59552040) has the molecular formula C28H22FN3O2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile
PubChem CID59552040
Molecular FormulaC28H22FN3O2
Molecular Weight451.50 g/mol
Exact Mass451.17
IUPAC Name4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile
SMILESN#Cc1ccc(O[C@@H](c2ccc(F)cc2)[C@@H](c2cccc3cccnc23)N2CCCC2=O)cc1
InChIInChI=1S/C28H22FN3O2/c29-22-12-10-21(11-13-22)28(34-23-14-8-19(18-30)9-15-23)27(32-17-3-7-25(32)33)24-6-1-4-20-5-2-16-31-26(20)24/h1-2,4-6,8-16,27-28H,3,7,17H2/t27-,28+/m1/s1
InChIKeyIOBFHXMVHCVWJT-IZLXSDGUSA-N
XLogP5.73
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile?
The IUPAC name of 4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile (CID 59552040) is 4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile.
What is the SMILES notation for 4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile?
The canonical SMILES for 4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile is N#Cc1ccc(O[C@@H](c2ccc(F)cc2)[C@@H](c2cccc3cccnc23)N2CCCC2=O)cc1.
What is the InChIKey of 4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile?
The InChIKey is IOBFHXMVHCVWJT-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H22FN3O2/c29-22-12-10-21(11-13-22)28(34-23-14-8-19(18-30)9-15-23)27(32-17-3-7-25(32)33)24-6-1-4-20-5-2-16-31-26(20)24/h1-2,4-6,8-16,27-28H,3,7,17H2/t27-,28+/m1/s1.
What are the key properties of 4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile?
4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile has a molecular weight of 451.50 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)-2-quinolin-8-ylethoxy]benzonitrile is sourced from PubChem (CID 59552040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).