(E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one

C17H19FN4O — CID 167773498

IUPAC(E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
SMILESCNC[C@@H]1C[C@H](F)CN1C(=O)/C=C/c1cnc2ccccc2n1
InChIInChI=1S/C17H19FN4O/c1-19-10-14-8-12(18)11-22(14)17(23)7-6-13-9-20-15-4-2-3-5-16(15)21-13/h2-7,9,12,14,19H,8,10-11H2,1H3/b7-6+/t12-,14-/m0/s1
InChIKeyFUDMYPSGOSXKKL-UTTOWCGFSA-N
MW314.36 g/mol
LogP1.80
Rot. Bonds4

About (E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one

(E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one (PubChem CID 167773498) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is (E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
PubChem CID167773498
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name(E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
SMILESCNC[C@@H]1C[C@H](F)CN1C(=O)/C=C/c1cnc2ccccc2n1
InChIInChI=1S/C17H19FN4O/c1-19-10-14-8-12(18)11-22(14)17(23)7-6-13-9-20-15-4-2-3-5-16(15)21-13/h2-7,9,12,14,19H,8,10-11H2,1H3/b7-6+/t12-,14-/m0/s1
InChIKeyFUDMYPSGOSXKKL-UTTOWCGFSA-N
XLogP1.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one (CID 167773498) is (E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one is CNC[C@@H]1C[C@H](F)CN1C(=O)/C=C/c1cnc2ccccc2n1.
What is the InChIKey of (E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one?
The InChIKey is FUDMYPSGOSXKKL-UTTOWCGFSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-19-10-14-8-12(18)11-22(14)17(23)7-6-13-9-20-15-4-2-3-5-16(15)21-13/h2-7,9,12,14,19H,8,10-11H2,1H3/b7-6+/t12-,14-/m0/s1.
What are the key properties of (E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one?
(E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one has a molecular weight of 314.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one is sourced from PubChem (CID 167773498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).