N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide

C25H21N5O6 — CID 87717921

IUPACN-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
SMILESO=C(NO)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIInChI=1S/C25H21N5O6/c31-24(27-33)17-5-3-4-16(14-17)23-19-6-1-2-7-20(19)25(32)29(26-23)22-15-18(8-9-21(22)30(34)35)28-10-12-36-13-11-28/h1-9,14-15,33H,10-13H2,(H,27,31)
InChIKeyOWDRENPEXAGDSH-UHFFFAOYSA-N
MW487.47 g/mol
LogP2.92
Rot. Bonds5

About N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide

N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide (PubChem CID 87717921) has the molecular formula C25H21N5O6 and a molecular weight of 487.47 g/mol. Its IUPAC name is N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide.

Molecular Properties

Compound NameN-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
PubChem CID87717921
Molecular FormulaC25H21N5O6
Molecular Weight487.47 g/mol
Exact Mass487.15
IUPAC NameN-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
SMILESO=C(NO)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIInChI=1S/C25H21N5O6/c31-24(27-33)17-5-3-4-16(14-17)23-19-6-1-2-7-20(19)25(32)29(26-23)22-15-18(8-9-21(22)30(34)35)28-10-12-36-13-11-28/h1-9,14-15,33H,10-13H2,(H,27,31)
InChIKeyOWDRENPEXAGDSH-UHFFFAOYSA-N
XLogP2.92
TPSA139.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide
CID 44512179
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047
2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
CID 89246728
CID 89246728
4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 91355330
4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69162120
4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 44512124
4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160521
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 91155418
1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
CID 69161505
4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160195

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide?
The IUPAC name of N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide (CID 87717921) is N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide.
What is the SMILES notation for N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide?
The canonical SMILES for N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide is O=C(NO)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1.
What is the InChIKey of N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide?
The InChIKey is OWDRENPEXAGDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O6/c31-24(27-33)17-5-3-4-16(14-17)23-19-6-1-2-7-20(19)25(32)29(26-23)22-15-18(8-9-21(22)30(34)35)28-10-12-36-13-11-28/h1-9,14-15,33H,10-13H2,(H,27,31).
What are the key properties of N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide?
N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide has a molecular weight of 487.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide is sourced from PubChem (CID 87717921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).