N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C18H17N3O6 — CID 9155167

IUPACN-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H17N3O6/c22-15-6-5-13(21(25)26)9-12(15)10-19-17(23)11-20-14-3-1-2-4-16(14)27-8-7-18(20)24/h1-6,9,22H,7-8,10-11H2,(H,19,23)
InChIKeyYYJDMLGRCVLDHP-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.73
Rot. Bonds5

About N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 9155167) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
PubChem CID9155167
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H17N3O6/c22-15-6-5-13(21(25)26)9-12(15)10-19-17(23)11-20-14-3-1-2-4-16(14)27-8-7-18(20)24/h1-6,9,22H,7-8,10-11H2,(H,19,23)
InChIKeyYYJDMLGRCVLDHP-UHFFFAOYSA-N
XLogP1.73
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 18143927
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-morpholin-4-ylacetamide chloride
CID 53351842
N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 32777011
N-[(4-methoxyphenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 8006590
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9405641
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 138995970
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9038995
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-(4-methyl-3-sulfamoylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9257128

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 9155167) is N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is O=C(CN1C(=O)CCOc2ccccc21)NCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The InChIKey is YYJDMLGRCVLDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c22-15-6-5-13(21(25)26)9-12(15)10-19-17(23)11-20-14-3-1-2-4-16(14)27-8-7-18(20)24/h1-6,9,22H,7-8,10-11H2,(H,19,23).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 371.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 9155167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).