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

C21H22N4O5 — CID 55621682

IUPAC2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H22N4O5/c26-20(22-11-15-8-9-23(12-15)16-4-2-1-3-5-16)13-24-18-10-17(25(28)29)6-7-19(18)30-14-21(24)27/h1-7,10,15H,8-9,11-14H2,(H,22,26)
InChIKeyJXTBZWKMVUQWFY-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.96
Rot. Bonds6

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

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide (PubChem CID 55621682) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
PubChem CID55621682
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H22N4O5/c26-20(22-11-15-8-9-23(12-15)16-4-2-1-3-5-16)13-24-18-10-17(25(28)29)6-7-19(18)30-14-21(24)27/h1-7,10,15H,8-9,11-14H2,(H,22,26)
InChIKeyJXTBZWKMVUQWFY-UHFFFAOYSA-N
XLogP1.96
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.96
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'}

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Related Compounds

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55861753
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460633
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 51319036
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450285
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119445560
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 33042223

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide (CID 55621682) is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The canonical SMILES for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The InChIKey is JXTBZWKMVUQWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c26-20(22-11-15-8-9-23(12-15)16-4-2-1-3-5-16)13-24-18-10-17(25(28)29)6-7-19(18)30-14-21(24)27/h1-7,10,15H,8-9,11-14H2,(H,22,26).
What are the key properties of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide has a molecular weight of 410.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 55621682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).