3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one

C19H23FN4O — CID 146243024

IUPAC3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one
SMILESO=c1[nH]cc(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)nc1N1CCC1
InChIInChI=1S/C19H23FN4O/c20-14-6-4-13(5-7-14)16-11-17(16)21-8-1-3-15-12-22-19(25)18(23-15)24-9-2-10-24/h4-7,12,16-17,21H,1-3,8-11H2,(H,22,25)/t16-,17+/m0/s1
InChIKeyIOPQQLWDBLPWSQ-DLBZAZTESA-N
MW342.42 g/mol
LogP2.20
Rot. Bonds7

About 3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one

3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one (PubChem CID 146243024) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one
PubChem CID146243024
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one
SMILESO=c1[nH]cc(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)nc1N1CCC1
InChIInChI=1S/C19H23FN4O/c20-14-6-4-13(5-7-14)16-11-17(16)21-8-1-3-15-12-22-19(25)18(23-15)24-9-2-10-24/h4-7,12,16-17,21H,1-3,8-11H2,(H,22,25)/t16-,17+/m0/s1
InChIKeyIOPQQLWDBLPWSQ-DLBZAZTESA-N
XLogP2.20
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one?
The IUPAC name of 3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one (CID 146243024) is 3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one is O=c1[nH]cc(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)nc1N1CCC1.
What is the InChIKey of 3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one?
The InChIKey is IOPQQLWDBLPWSQ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H23FN4O/c20-14-6-4-13(5-7-14)16-11-17(16)21-8-1-3-15-12-22-19(25)18(23-15)24-9-2-10-24/h4-7,12,16-17,21H,1-3,8-11H2,(H,22,25)/t16-,17+/m0/s1.
What are the key properties of 3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one?
3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one has a molecular weight of 342.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one is sourced from PubChem (CID 146243024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).