4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one

C22H26FN3O2P+ — CID 90314959

IUPAC4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)N1CC[P+](O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C22H25FN3O2P/c1-15(2)26-9-11-29(28,12-10-26)21-14-16(7-8-19(21)23)13-20-17-5-3-4-6-18(17)22(27)25-24-20/h3-8,14-15,28H,9-13H2,1-2H3/p+1
InChIKeyXTBKFRGQFPCENT-UHFFFAOYSA-O
MW414.44 g/mol
LogP2.93
Rot. Bonds4

About 4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 90314959) has the molecular formula C22H26FN3O2P+ and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID90314959
Molecular FormulaC22H26FN3O2P+
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)N1CC[P+](O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C22H25FN3O2P/c1-15(2)26-9-11-29(28,12-10-26)21-14-16(7-8-19(21)23)13-20-17-5-3-4-6-18(17)22(27)25-24-20/h3-8,14-15,28H,9-13H2,1-2H3/p+1
InChIKeyXTBKFRGQFPCENT-UHFFFAOYSA-O
XLogP2.93
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 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) is 4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one is CC(C)N1CC[P+](O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is XTBKFRGQFPCENT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25FN3O2P/c1-15(2)26-9-11-29(28,12-10-26)21-14-16(7-8-19(21)23)13-20-17-5-3-4-6-18(17)22(27)25-24-20/h3-8,14-15,28H,9-13H2,1-2H3/p+1.
What are the key properties of 4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 414.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 90314959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).