1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one

C17H17FN4O3 — CID 122137910

IUPAC1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one
SMILESCc1nc(N2CCN(Cc3cccc(F)c3)C(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN4O3/c1-12-15(22(24)25)5-6-16(19-12)20-7-8-21(17(23)11-20)10-13-3-2-4-14(18)9-13/h2-6,9H,7-8,10-11H2,1H3
InChIKeyXGTIFHGQRGHYAW-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.29
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one

1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one (PubChem CID 122137910) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one
PubChem CID122137910
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one
SMILESCc1nc(N2CCN(Cc3cccc(F)c3)C(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN4O3/c1-12-15(22(24)25)5-6-16(19-12)20-7-8-21(17(23)11-20)10-13-3-2-4-14(18)9-13/h2-6,9H,7-8,10-11H2,1H3
InChIKeyXGTIFHGQRGHYAW-UHFFFAOYSA-N
XLogP2.29
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one (CID 122137910) is 1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one is Cc1nc(N2CCN(Cc3cccc(F)c3)C(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one?
The InChIKey is XGTIFHGQRGHYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-12-15(22(24)25)5-6-16(19-12)20-7-8-21(17(23)11-20)10-13-3-2-4-14(18)9-13/h2-6,9H,7-8,10-11H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one?
1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one has a molecular weight of 344.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one is sourced from PubChem (CID 122137910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).