4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one

C23H27FN3O2P — CID 71078327

IUPAC4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)CN1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H27FN3O2P/c1-16(2)15-27-9-11-30(29,12-10-27)22-14-17(7-8-20(22)24)13-21-18-5-3-4-6-19(18)23(28)26-25-21/h3-8,14,16H,9-13,15H2,1-2H3,(H,26,28)
InChIKeyHVNVSIFJDWYBMH-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.61
Rot. Bonds5

About 4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 71078327) has the molecular formula C23H27FN3O2P and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID71078327
Molecular FormulaC23H27FN3O2P
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)CN1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H27FN3O2P/c1-16(2)15-27-9-11-30(29,12-10-27)22-14-17(7-8-20(22)24)13-21-18-5-3-4-6-19(18)23(28)26-25-21/h3-8,14,16H,9-13,15H2,1-2H3,(H,26,28)
InChIKeyHVNVSIFJDWYBMH-UHFFFAOYSA-N
XLogP3.61
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 71078065
4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 71478623
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
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-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 90314762
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
CID 145385826
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one (CID 71078327) is 4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one is CC(C)CN1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is HVNVSIFJDWYBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN3O2P/c1-16(2)15-27-9-11-30(29,12-10-27)22-14-17(7-8-20(22)24)13-21-18-5-3-4-6-19(18)23(28)26-25-21/h3-8,14,16H,9-13,15H2,1-2H3,(H,26,28).
What are the key properties of 4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 427.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[1-(2-methylpropyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 71078327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).