N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C22H17FN4O6 — CID 55800678

IUPACN-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C22H17FN4O6/c23-15-2-5-17(6-3-15)33-21-8-1-14(11-25-21)10-24-20(28)12-26-18-9-16(27(30)31)4-7-19(18)32-13-22(26)29/h1-9,11H,10,12-13H2,(H,24,28)
InChIKeyKKGCOQRUNAHVAC-UHFFFAOYSA-N
MW452.40 g/mol
LogP2.96
Rot. Bonds7

About N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 55800678) has the molecular formula C22H17FN4O6 and a molecular weight of 452.40 g/mol. Its IUPAC name is N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID55800678
Molecular FormulaC22H17FN4O6
Molecular Weight452.40 g/mol
Exact Mass452.11
IUPAC NameN-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C22H17FN4O6/c23-15-2-5-17(6-3-15)33-21-8-1-14(11-25-21)10-24-20(28)12-26-18-9-16(27(30)31)4-7-19(18)32-13-22(26)29/h1-9,11H,10,12-13H2,(H,24,28)
InChIKeyKKGCOQRUNAHVAC-UHFFFAOYSA-N
XLogP2.96
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 55800678) is N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCc1ccc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is KKGCOQRUNAHVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O6/c23-15-2-5-17(6-3-15)33-21-8-1-14(11-25-21)10-24-20(28)12-26-18-9-16(27(30)31)4-7-19(18)32-13-22(26)29/h1-9,11H,10,12-13H2,(H,24,28).
What are the key properties of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 452.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 55800678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).