[4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C15H13FN6O4 — CID 91292760

IUPAC[4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILES[N-]=[N+]=Nc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)c(F)c1
InChIInChI=1S/C15H13FN6O4/c16-11-9-10(18-19-17)1-2-12(11)20-5-7-21(8-6-20)15(23)13-3-4-14(26-13)22(24)25/h1-4,9H,5-8H2
InChIKeyBHVSCARAUMLUOG-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.23
Rot. Bonds4

About [4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 91292760) has the molecular formula C15H13FN6O4 and a molecular weight of 360.31 g/mol. Its IUPAC name is [4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID91292760
Molecular FormulaC15H13FN6O4
Molecular Weight360.31 g/mol
Exact Mass360.10
IUPAC Name[4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILES[N-]=[N+]=Nc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)c(F)c1
InChIInChI=1S/C15H13FN6O4/c16-11-9-10(18-19-17)1-2-12(11)20-5-7-21(8-6-20)15(23)13-3-4-14(26-13)22(24)25/h1-4,9H,5-8H2
InChIKeyBHVSCARAUMLUOG-UHFFFAOYSA-N
XLogP3.23
TPSA128.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 112763124
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122332738
2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980622
[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 115304279
N-[[4-(4-benzylpiperidin-1-yl)-3-fluorophenyl]methyl]-5-nitrofuran-2-carboxamide
CID 5275300
[4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 119560801
1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one
CID 91383659
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122339190
N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
CID 94084965
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 41115711

Frequently Asked Questions

What is the IUPAC name of [4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 91292760) is [4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is [N-]=[N+]=Nc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)c(F)c1.
What is the InChIKey of [4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is BHVSCARAUMLUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O4/c16-11-9-10(18-19-17)1-2-12(11)20-5-7-21(8-6-20)15(23)13-3-4-14(26-13)22(24)25/h1-4,9H,5-8H2.
What are the key properties of [4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 360.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-azido-2-fluorophenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 91292760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).