2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one

C20H21FN4O4 — CID 2766166

IUPAC2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H21FN4O4/c21-15-3-1-2-4-17(15)24-11-9-23(10-12-24)8-7-18-20(26)22-16-6-5-14(25(27)28)13-19(16)29-18/h1-6,13,18H,7-12H2,(H,22,26)
InChIKeyAGBMABXDVFVTEF-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.65
Rot. Bonds5

About 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 2766166) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID2766166
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H21FN4O4/c21-15-3-1-2-4-17(15)24-11-9-23(10-12-24)8-7-18-20(26)22-16-6-5-14(25(27)28)13-19(16)29-18/h1-6,13,18H,7-12H2,(H,22,26)
InChIKeyAGBMABXDVFVTEF-UHFFFAOYSA-N
XLogP2.65
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one (CID 2766166) is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one is O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is AGBMABXDVFVTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-15-3-1-2-4-17(15)24-11-9-23(10-12-24)8-7-18-20(26)22-16-6-5-14(25(27)28)13-19(16)29-18/h1-6,13,18H,7-12H2,(H,22,26).
What are the key properties of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 400.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2766166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).