6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one

C21H19FN2O2 — CID 25235219

IUPAC6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O)N1CC[C@H]([18F])C1
InChIInChI=1S/C21H19FN2O2/c22-16-8-9-24(13-16)21(26)18-12-23-19-7-6-15(11-17(19)20(18)25)10-14-4-2-1-3-5-14/h1-7,11-12,16H,8-10,13H2,(H,23,25)/t16-/m0/s1/i22-1
InChIKeyDRGHMSZGYQICOQ-DXVZFBLCSA-N
MW349.40 g/mol
LogP3.30
Rot. Bonds3

About 6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one

6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one (PubChem CID 25235219) has the molecular formula C21H19FN2O2 and a molecular weight of 349.40 g/mol. Its IUPAC name is 6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one
PubChem CID25235219
Molecular FormulaC21H19FN2O2
Molecular Weight349.40 g/mol
Exact Mass349.15
IUPAC Name6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O)N1CC[C@H]([18F])C1
InChIInChI=1S/C21H19FN2O2/c22-16-8-9-24(13-16)21(26)18-12-23-19-7-6-15(11-17(19)20(18)25)10-14-4-2-1-3-5-14/h1-7,11-12,16H,8-10,13H2,(H,23,25)/t16-/m0/s1/i22-1
InChIKeyDRGHMSZGYQICOQ-DXVZFBLCSA-N
XLogP3.30
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one (CID 25235219) is 6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one is O=C(c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O)N1CC[C@H]([18F])C1.
What is the InChIKey of 6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one?
The InChIKey is DRGHMSZGYQICOQ-DXVZFBLCSA-N. The full InChI is InChI=1S/C21H19FN2O2/c22-16-8-9-24(13-16)21(26)18-12-23-19-7-6-15(11-17(19)20(18)25)10-14-4-2-1-3-5-14/h1-7,11-12,16H,8-10,13H2,(H,23,25)/t16-/m0/s1/i22-1.
What are the key properties of 6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one?
6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one has a molecular weight of 349.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 25235219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).