[6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate

C25H24FN3O6 — CID 177246405

IUPAC[6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate
SMILESCOc1cccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCC5(CO5)C(OC(C)=O)C4)c3)c12
InChIInChI=1S/C25H24FN3O6/c1-14(30)35-21-12-29(9-8-25(21)13-34-25)24(32)17-10-15(6-7-18(17)26)11-19-22-16(23(31)28-27-19)4-3-5-20(22)33-2/h3-7,10,21H,8-9,11-13H2,1-2H3,(H,28,31)
InChIKeyXNQVVAHMZLWGQT-UHFFFAOYSA-N
MW481.48 g/mol
LogP2.21
Rot. Bonds5

About [6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate

[6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate (PubChem CID 177246405) has the molecular formula C25H24FN3O6 and a molecular weight of 481.48 g/mol. Its IUPAC name is [6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate.

Molecular Properties

Compound Name[6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate
PubChem CID177246405
Molecular FormulaC25H24FN3O6
Molecular Weight481.48 g/mol
Exact Mass481.16
IUPAC Name[6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate
SMILESCOc1cccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCC5(CO5)C(OC(C)=O)C4)c3)c12
InChIInChI=1S/C25H24FN3O6/c1-14(30)35-21-12-29(9-8-25(21)13-34-25)24(32)17-10-15(6-7-18(17)26)11-19-22-16(23(31)28-27-19)4-3-5-20(22)33-2/h3-7,10,21H,8-9,11-13H2,1-2H3,(H,28,31)
InChIKeyXNQVVAHMZLWGQT-UHFFFAOYSA-N
XLogP2.21
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 57405915
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
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-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 70255977
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56650299
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
4-[[4-fluoro-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 56649695
cyclopropyl N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate
CID 162470823
4-[[4-fluoro-3-(3-methoxy-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 129262094
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657

Frequently Asked Questions

What is the IUPAC name of [6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate?
The IUPAC name of [6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate (CID 177246405) is [6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate.
What is the SMILES notation for [6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate?
The canonical SMILES for [6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate is COc1cccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCC5(CO5)C(OC(C)=O)C4)c3)c12.
What is the InChIKey of [6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate?
The InChIKey is XNQVVAHMZLWGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O6/c1-14(30)35-21-12-29(9-8-25(21)13-34-25)24(32)17-10-15(6-7-18(17)26)11-19-22-16(23(31)28-27-19)4-3-5-20(22)33-2/h3-7,10,21H,8-9,11-13H2,1-2H3,(H,28,31).
What are the key properties of [6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate?
[6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate has a molecular weight of 481.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-fluoro-5-[(8-methoxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1-oxa-6-azaspiro[2.5]octan-4-yl] acetate is sourced from PubChem (CID 177246405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).