4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C21H20FN3O3 — CID 153339051

IUPAC4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCOC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIInChI=1S/C21H20FN3O3/c1-28-14-8-9-25(12-14)21(27)17-10-13(6-7-18(17)22)11-19-15-4-2-3-5-16(15)20(26)24-23-19/h2-7,10,14H,8-9,11-12H2,1H3,(H,24,26)
InChIKeyKJFVXQCINKFONB-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.51
Rot. Bonds4

About 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 153339051) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID153339051
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCOC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIInChI=1S/C21H20FN3O3/c1-28-14-8-9-25(12-14)21(27)17-10-13(6-7-18(17)22)11-19-15-4-2-3-5-16(15)20(26)24-23-19/h2-7,10,14H,8-9,11-12H2,1H3,(H,24,26)
InChIKeyKJFVXQCINKFONB-UHFFFAOYSA-N
XLogP2.51
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

Olaparib
CID 23725625
Azd-2461
CID 44199317
4-((4-Fluoro-3-(piperazine-1-carbonyl)phenyl)methyl)-1,2-dihydrophthalazin-1-one
CID 11726399
4-({4-Fluoro-3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133631
4-({4-Fluoro-3-[(4-propanoylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133976
4-[(4-Fluoro-3-{[4-(oxolan-3-ylcarbonyl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25128834
4-({3-[(4-Methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133630
4-[(4-Fluoro-3-{[4-(oxolan-2-ylcarbonyl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25133978
4-[(4-Fluoro-3-{[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132258
4-({3-[(4-Acetyl-1,4-diazepan-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25132610
4-[(4-Fluoro-3-{[4-(2-hydroxyethyl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25133629
4-({3-[(4-Ethylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133632

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 153339051) is 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1.
What is the InChIKey of 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is KJFVXQCINKFONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-28-14-8-9-25(12-14)21(27)17-10-13(6-7-18(17)22)11-19-15-4-2-3-5-16(15)20(26)24-23-19/h2-7,10,14H,8-9,11-12H2,1H3,(H,24,26).
What are the key properties of 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 381.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 153339051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).