4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one

C30H33FN4O5 — CID 58511954

IUPAC4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one
SMILESO=C1C(CCOc2ccc([N+](=O)[O-])cc2)Oc2ccccc2N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C30H33FN4O5/c31-23-7-9-24(10-8-23)33-20-18-32(19-21-33)16-3-4-17-34-27-5-1-2-6-28(27)40-29(30(34)36)15-22-39-26-13-11-25(12-14-26)35(37)38/h1-2,5-14,29H,3-4,15-22H2
InChIKeyJKAWILCRMYWFEB-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.90
Rot. Bonds11

About 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one

4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one (PubChem CID 58511954) has the molecular formula C30H33FN4O5 and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one
PubChem CID58511954
Molecular FormulaC30H33FN4O5
Molecular Weight548.62 g/mol
Exact Mass548.24
IUPAC Name4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one
SMILESO=C1C(CCOc2ccc([N+](=O)[O-])cc2)Oc2ccccc2N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C30H33FN4O5/c31-23-7-9-24(10-8-23)33-20-18-32(19-21-33)16-3-4-17-34-27-5-1-2-6-28(27)40-29(30(34)36)15-22-39-26-13-11-25(12-14-26)35(37)38/h1-2,5-14,29H,3-4,15-22H2
InChIKeyJKAWILCRMYWFEB-UHFFFAOYSA-N
XLogP4.90
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-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 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one (CID 58511954) is 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one is O=C1C(CCOc2ccc([N+](=O)[O-])cc2)Oc2ccccc2N1CCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is JKAWILCRMYWFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O5/c31-23-7-9-24(10-8-23)33-20-18-32(19-21-33)16-3-4-17-34-27-5-1-2-6-28(27)40-29(30(34)36)15-22-39-26-13-11-25(12-14-26)35(37)38/h1-2,5-14,29H,3-4,15-22H2.
What are the key properties of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one?
4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 548.62 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-[2-(4-nitrophenoxy)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 58511954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).