4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C25H27FN3O3P — CID 71078065

IUPAC4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(C1CCCC1)N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C25H27FN3O3P/c26-21-10-9-17(15-22-19-7-3-4-8-20(19)24(30)28-27-22)16-23(21)33(32)13-11-29(12-14-33)25(31)18-5-1-2-6-18/h3-4,7-10,16,18H,1-2,5-6,11-15H2,(H,28,30)
InChIKeyVRMUFOYCHGHIQR-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.67
Rot. Bonds4

About 4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 71078065) has the molecular formula C25H27FN3O3P and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID71078065
Molecular FormulaC25H27FN3O3P
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(C1CCCC1)N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C25H27FN3O3P/c26-21-10-9-17(15-22-19-7-3-4-8-20(19)24(30)28-27-22)16-23(21)33(32)13-11-29(12-14-33)25(31)18-5-1-2-6-18/h3-4,7-10,16,18H,1-2,5-6,11-15H2,(H,28,30)
InChIKeyVRMUFOYCHGHIQR-UHFFFAOYSA-N
XLogP3.67
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.67
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-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 71478623
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
4-[[3-[1-(2-chloroacetyl)piperidine-4-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 177118656
4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708491
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683674
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 71678829
4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56651314
2-[(1S,2R)-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]cyclopropyl]acetic acid
CID 167952170

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 71078065) is 4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(C1CCCC1)N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is VRMUFOYCHGHIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN3O3P/c26-21-10-9-17(15-22-19-7-3-4-8-20(19)24(30)28-27-22)16-23(21)33(32)13-11-29(12-14-33)25(31)18-5-1-2-6-18/h3-4,7-10,16,18H,1-2,5-6,11-15H2,(H,28,30).
What are the key properties of 4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 467.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 71078065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).