3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one

C18H21FN4O2 — CID 58593576

IUPAC3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CN1CCC(/C(Cc2ccccc2F)=N/O)CC1
InChIInChI=1S/C18H21FN4O2/c19-15-4-2-1-3-14(15)11-16(22-25)13-5-9-23(10-6-13)12-17-18(24)21-8-7-20-17/h1-4,7-8,13,25H,5-6,9-12H2,(H,21,24)/b22-16+
InChIKeyRSRDYMFJCMMOFI-CJLVFECKSA-N
MW344.39 g/mol
LogP2.19
Rot. Bonds5

About 3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one

3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one (PubChem CID 58593576) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
PubChem CID58593576
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CN1CCC(/C(Cc2ccccc2F)=N/O)CC1
InChIInChI=1S/C18H21FN4O2/c19-15-4-2-1-3-14(15)11-16(22-25)13-5-9-23(10-6-13)12-17-18(24)21-8-7-20-17/h1-4,7-8,13,25H,5-6,9-12H2,(H,21,24)/b22-16+
InChIKeyRSRDYMFJCMMOFI-CJLVFECKSA-N
XLogP2.19
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one (CID 58593576) is 3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one is O=c1[nH]ccnc1CN1CCC(/C(Cc2ccccc2F)=N/O)CC1.
What is the InChIKey of 3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The InChIKey is RSRDYMFJCMMOFI-CJLVFECKSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-15-4-2-1-3-14(15)11-16(22-25)13-5-9-23(10-6-13)12-17-18(24)21-8-7-20-17/h1-4,7-8,13,25H,5-6,9-12H2,(H,21,24)/b22-16+.
What are the key properties of 3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one has a molecular weight of 344.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-C-[(2-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one is sourced from PubChem (CID 58593576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).