4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

C27H21BrN6O5 — CID 69160169

IUPAC4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
SMILESCc1nnc(-c2cc(Br)cc(-c3nn(-c4cc(N5CCOCC5)ccc4[N+](=O)[O-])c(=O)c4ccccc34)c2)o1
InChIInChI=1S/C27H21BrN6O5/c1-16-29-30-26(39-16)18-12-17(13-19(28)14-18)25-21-4-2-3-5-22(21)27(35)33(31-25)24-15-20(6-7-23(24)34(36)37)32-8-10-38-11-9-32/h2-7,12-15H,8-11H2,1H3
InChIKeyYQIFRUFRAGOTQV-UHFFFAOYSA-N
MW589.41 g/mol
LogP4.92
Rot. Bonds5

About 4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (PubChem CID 69160169) has the molecular formula C27H21BrN6O5 and a molecular weight of 589.41 g/mol. Its IUPAC name is 4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
PubChem CID69160169
Molecular FormulaC27H21BrN6O5
Molecular Weight589.41 g/mol
Exact Mass588.08
IUPAC Name4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
SMILESCc1nnc(-c2cc(Br)cc(-c3nn(-c4cc(N5CCOCC5)ccc4[N+](=O)[O-])c(=O)c4ccccc34)c2)o1
InChIInChI=1S/C27H21BrN6O5/c1-16-29-30-26(39-16)18-12-17(13-19(28)14-18)25-21-4-2-3-5-22(21)27(35)33(31-25)24-15-20(6-7-23(24)34(36)37)32-8-10-38-11-9-32/h2-7,12-15H,8-11H2,1H3
InChIKeyYQIFRUFRAGOTQV-UHFFFAOYSA-N
XLogP4.92
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.41
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
CID 89246728
CID 89246728
4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69162120
3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde
CID 87717868
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
N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 87717921
4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160195
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
4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 91155418
4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69161624

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The IUPAC name of 4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (CID 69160169) is 4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.
What is the SMILES notation for 4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The canonical SMILES for 4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is Cc1nnc(-c2cc(Br)cc(-c3nn(-c4cc(N5CCOCC5)ccc4[N+](=O)[O-])c(=O)c4ccccc34)c2)o1.
What is the InChIKey of 4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The InChIKey is YQIFRUFRAGOTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN6O5/c1-16-29-30-26(39-16)18-12-17(13-19(28)14-18)25-21-4-2-3-5-22(21)27(35)33(31-25)24-15-20(6-7-23(24)34(36)37)32-8-10-38-11-9-32/h2-7,12-15H,8-11H2,1H3.
What are the key properties of 4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one has a molecular weight of 589.41 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 69160169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).