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

C23H21F2N5O2P+ — CID 90314853

IUPAC7-fluoro-4-[[4-fluoro-3-(4-hydroxy-1-pyrimidin-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c([P+]3(O)CCN(c4ncccn4)CC3)c2)c2ccc(F)cc12
InChIInChI=1S/C23H20F2N5O2P/c24-16-3-4-17-18(14-16)22(31)29-28-20(17)12-15-2-5-19(25)21(13-15)33(32)10-8-30(9-11-33)23-26-6-1-7-27-23/h1-7,13-14,32H,8-12H2/p+1
InChIKeyBQSPJHRZUIHNTD-UHFFFAOYSA-O
MW468.42 g/mol
LogP2.65
Rot. Bonds4

About 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

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 (PubChem CID 90314853) has the molecular formula C23H21F2N5O2P+ and a molecular weight of 468.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-fluoro-4-[[4-fluoro-3-(4-hydroxy-1-pyrimidin-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID90314853
Molecular FormulaC23H21F2N5O2P+
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name7-fluoro-4-[[4-fluoro-3-(4-hydroxy-1-pyrimidin-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c([P+]3(O)CCN(c4ncccn4)CC3)c2)c2ccc(F)cc12
InChIInChI=1S/C23H20F2N5O2P/c24-16-3-4-17-18(14-16)22(31)29-28-20(17)12-15-2-5-19(25)21(13-15)33(32)10-8-30(9-11-33)23-26-6-1-7-27-23/h1-7,13-14,32H,8-12H2/p+1
InChIKeyBQSPJHRZUIHNTD-UHFFFAOYSA-O
XLogP2.65
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

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
4-[[3-(1-benzyl-4-hydroxy-1,4-azaphosphinan-4-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 90314762
7-fluoro-4-[[4-fluoro-3-(3-hydroxy-3-methyl-2-oxoindol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 166492246
7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride
CID 142736924
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[3-(3-amino-3-methyl-2-oxoindol-1-yl)-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
CID 163274545
4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
CID 129262011
4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one
CID 178065175
4-[[4-fluoro-3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 177371729
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-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]nc(Cc2ccc(F)c([P+]3(O)CCN(c4ncccn4)CC3)c2)c2ccc(F)cc12.
What is the InChIKey of 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?
The InChIKey is BQSPJHRZUIHNTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F2N5O2P/c24-16-3-4-17-18(14-16)22(31)29-28-20(17)12-15-2-5-19(25)21(13-15)33(32)10-8-30(9-11-33)23-26-6-1-7-27-23/h1-7,13-14,32H,8-12H2/p+1.
What are the key properties of 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?
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 has a molecular weight of 468.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90314853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).