4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

C25H19N5O5 — CID 69160521

IUPAC4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc3ocnc3c2)nn1-c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H19N5O5/c31-25-19-4-2-1-3-18(19)24(16-5-8-23-20(13-16)26-15-35-23)27-29(25)22-14-17(6-7-21(22)30(32)33)28-9-11-34-12-10-28/h1-8,13-15H,9-12H2
InChIKeyLPESDTJHTHHOLT-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.94
Rot. Bonds4

About 4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (PubChem CID 69160521) has the molecular formula C25H19N5O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
PubChem CID69160521
Molecular FormulaC25H19N5O5
Molecular Weight469.46 g/mol
Exact Mass469.14
IUPAC Name4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc3ocnc3c2)nn1-c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H19N5O5/c31-25-19-4-2-1-3-18(19)24(16-5-8-23-20(13-16)26-15-35-23)27-29(25)22-14-17(6-7-21(22)30(32)33)28-9-11-34-12-10-28/h1-8,13-15H,9-12H2
InChIKeyLPESDTJHTHHOLT-UHFFFAOYSA-N
XLogP3.94
TPSA116.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 44512124
CID 89246728
CID 89246728
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-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69161624
3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde
CID 87717868
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69162120
4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 91355330

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The IUPAC name of 4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (CID 69160521) is 4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.
What is the SMILES notation for 4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The canonical SMILES for 4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is O=c1c2ccccc2c(-c2ccc3ocnc3c2)nn1-c1cc(N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The InChIKey is LPESDTJHTHHOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O5/c31-25-19-4-2-1-3-18(19)24(16-5-8-23-20(13-16)26-15-35-23)27-29(25)22-14-17(6-7-21(22)30(32)33)28-9-11-34-12-10-28/h1-8,13-15H,9-12H2.
What are the key properties of 4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one has a molecular weight of 469.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 69160521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).