4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C26H26FN3O2P+ — CID 90314762

IUPAC4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c([P+]3(O)CCN(Cc4ccccc4)CC3)c2)c2ccccc12
InChIInChI=1S/C26H25FN3O2P/c27-23-11-10-20(16-24-21-8-4-5-9-22(21)26(31)29-28-24)17-25(23)33(32)14-12-30(13-15-33)18-19-6-2-1-3-7-19/h1-11,17,32H,12-16,18H2/p+1
InChIKeyIGBKQLGGHFRSAG-UHFFFAOYSA-O
MW462.49 g/mol
LogP3.72
Rot. Bonds5

About 4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 90314762) has the molecular formula C26H26FN3O2P+ and a molecular weight of 462.49 g/mol. Its IUPAC name is 4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID90314762
Molecular FormulaC26H26FN3O2P+
Molecular Weight462.49 g/mol
Exact Mass462.17
IUPAC Name4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c([P+]3(O)CCN(Cc4ccccc4)CC3)c2)c2ccccc12
InChIInChI=1S/C26H25FN3O2P/c27-23-11-10-20(16-24-21-8-4-5-9-22(21)26(31)29-28-24)17-25(23)33(32)14-12-30(13-15-33)18-19-6-2-1-3-7-19/h1-11,17,32H,12-16,18H2/p+1
InChIKeyIGBKQLGGHFRSAG-UHFFFAOYSA-O
XLogP3.72
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 90314959
4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 90314605
7-fluoro-4-[[4-fluoro-3-(4-hydroxy-1-pyrimidin-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 90314853
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-[1-(2-chloroacetyl)piperidine-4-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 177118656
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 71078327
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 90314762) is 4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc(F)c([P+]3(O)CCN(Cc4ccccc4)CC3)c2)c2ccccc12.
What is the InChIKey of 4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IGBKQLGGHFRSAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25FN3O2P/c27-23-11-10-20(16-24-21-8-4-5-9-22(21)26(31)29-28-24)17-25(23)33(32)14-12-30(13-15-33)18-19-6-2-1-3-7-19/h1-11,17,32H,12-16,18H2/p+1.
What are the key properties of 4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 462.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 90314762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).