4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one

C26H20FN5O6 — CID 71598779

IUPAC4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C26H20FN5O6/c27-22-9-8-18(38-24-20-7-2-1-6-19(20)23(33)28-29-24)15-21(22)26(35)31-12-10-30(11-13-31)25(34)16-4-3-5-17(14-16)32(36)37/h1-9,14-15H,10-13H2,(H,28,33)
InChIKeyDSBUUJLGVNOCFI-UHFFFAOYSA-N
MW517.47 g/mol
LogP3.36
Rot. Bonds5

About 4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one

4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one (PubChem CID 71598779) has the molecular formula C26H20FN5O6 and a molecular weight of 517.47 g/mol. Its IUPAC name is 4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
PubChem CID71598779
Molecular FormulaC26H20FN5O6
Molecular Weight517.47 g/mol
Exact Mass517.14
IUPAC Name4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C26H20FN5O6/c27-22-9-8-18(38-24-20-7-2-1-6-19(20)23(33)28-29-24)15-21(22)26(35)31-12-10-30(11-13-31)25(34)16-4-3-5-17(14-16)32(36)37/h1-9,14-15H,10-13H2,(H,28,33)
InChIKeyDSBUUJLGVNOCFI-UHFFFAOYSA-N
XLogP3.36
TPSA138.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71678482
4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71677986
4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 141312130
4-[3-[4-(furan-3-carbonyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71677985
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 83290001
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile
CID 123889880
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219735
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one (CID 71598779) is 4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The InChIKey is DSBUUJLGVNOCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O6/c27-22-9-8-18(38-24-20-7-2-1-6-19(20)23(33)28-29-24)15-21(22)26(35)31-12-10-30(11-13-31)25(34)16-4-3-5-17(14-16)32(36)37/h1-9,14-15H,10-13H2,(H,28,33).
What are the key properties of 4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one has a molecular weight of 517.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one is sourced from PubChem (CID 71598779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).