3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide

C23H19N5O6 — CID 55783939

IUPAC3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C23H19N5O6/c29-21(13-27-19-11-18(28(32)33)7-8-20(19)34-14-22(27)30)26-16-6-3-4-15(10-16)23(31)25-12-17-5-1-2-9-24-17/h1-11H,12-14H2,(H,25,31)(H,26,29)
InChIKeyFIUFYDBXLBFAMY-UHFFFAOYSA-N
MW461.43 g/mol
LogP2.28
Rot. Bonds7

About 3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide

3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 55783939) has the molecular formula C23H19N5O6 and a molecular weight of 461.43 g/mol. Its IUPAC name is 3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID55783939
Molecular FormulaC23H19N5O6
Molecular Weight461.43 g/mol
Exact Mass461.13
IUPAC Name3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C23H19N5O6/c29-21(13-27-19-11-18(28(32)33)7-8-20(19)34-14-22(27)30)26-16-6-3-4-15(10-16)23(31)25-12-17-5-1-2-9-24-17/h1-11H,12-14H2,(H,25,31)(H,26,29)
InChIKeyFIUFYDBXLBFAMY-UHFFFAOYSA-N
XLogP2.28
TPSA143.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
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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Related Compounds

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 30872901
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55856777
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
N,N-dimethyl-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 30378601
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086120
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide (CID 55783939) is 3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cccc(C(=O)NCc2ccccn2)c1.
What is the InChIKey of 3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is FIUFYDBXLBFAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6/c29-21(13-27-19-11-18(28(32)33)7-8-20(19)34-14-22(27)30)26-16-6-3-4-15(10-16)23(31)25-12-17-5-1-2-9-24-17/h1-11H,12-14H2,(H,25,31)(H,26,29).
What are the key properties of 3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 461.43 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 55783939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).