4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C23H21ClFN5O2P+ — CID 90314605

IUPAC4-[[3-[1-(6-chloropyrimidin-4-yl)-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(c4cc(Cl)ncn4)CC3)c2)c2ccccc12
InChIInChI=1S/C23H20ClFN5O2P/c24-21-13-22(27-14-26-21)30-7-9-33(32,10-8-30)20-12-15(5-6-18(20)25)11-19-16-3-1-2-4-17(16)23(31)29-28-19/h1-6,12-14,32H,7-11H2/p+1
InChIKeyKHHKULXQCWVWRN-UHFFFAOYSA-O
MW484.88 g/mol
LogP3.17
Rot. Bonds4

About 4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 90314605) has the molecular formula C23H21ClFN5O2P+ and a molecular weight of 484.88 g/mol. Its IUPAC name is 4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID90314605
Molecular FormulaC23H21ClFN5O2P+
Molecular Weight484.88 g/mol
Exact Mass484.11
IUPAC Name4-[[3-[1-(6-chloropyrimidin-4-yl)-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(c4cc(Cl)ncn4)CC3)c2)c2ccccc12
InChIInChI=1S/C23H20ClFN5O2P/c24-21-13-22(27-14-26-21)30-7-9-33(32,10-8-30)20-12-15(5-6-18(20)25)11-19-16-3-1-2-4-17(16)23(31)29-28-19/h1-6,12-14,32H,7-11H2/p+1
InChIKeyKHHKULXQCWVWRN-UHFFFAOYSA-O
XLogP3.17
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.88
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 90314959
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-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
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-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 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) is 4-[[3-[1-(6-chloropyrimidin-4-yl)-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-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[1-(6-chloropyrimidin-4-yl)-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(c4cc(Cl)ncn4)CC3)c2)c2ccccc12.
What is the InChIKey of 4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is KHHKULXQCWVWRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20ClFN5O2P/c24-21-13-22(27-14-26-21)30-7-9-33(32,10-8-30)20-12-15(5-6-18(20)25)11-19-16-3-1-2-4-17(16)23(31)29-28-19/h1-6,12-14,32H,7-11H2/p+1.
What are the key properties of 4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 484.88 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(6-chloropyrimidin-4-yl)-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 90314605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).