2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid

C22H19FN2O6 — CID 123400966

IUPAC2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid
SMILESO=C(O)CC(CC(=O)Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)O
InChIInChI=1S/C22H19FN2O6/c23-18-6-5-12(8-19-16-3-1-2-4-17(16)21(29)25-24-19)7-13(18)9-15(26)10-14(22(30)31)11-20(27)28/h1-7,14H,8-11H2,(H,25,29)(H,27,28)(H,30,31)
InChIKeyFVBMJKHARJOZAA-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.33
Rot. Bonds9

About 2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid

2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid (PubChem CID 123400966) has the molecular formula C22H19FN2O6 and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid
PubChem CID123400966
Molecular FormulaC22H19FN2O6
Molecular Weight426.40 g/mol
Exact Mass426.12
IUPAC Name2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid
SMILESO=C(O)CC(CC(=O)Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)O
InChIInChI=1S/C22H19FN2O6/c23-18-6-5-12(8-19-16-3-1-2-4-17(16)21(29)25-24-19)7-13(18)9-15(26)10-14(22(30)31)11-20(27)28/h1-7,14H,8-11H2,(H,25,29)(H,27,28)(H,30,31)
InChIKeyFVBMJKHARJOZAA-UHFFFAOYSA-N
XLogP2.33
TPSA137.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 145025810
ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
CID 145385826
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N,N-dipropylbenzamide
CID 134297763
2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid
CID 173097782
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
2-[(1S,2R)-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]cyclopropyl]acetic acid
CID 167952170
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-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid?
The IUPAC name of 2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid (CID 123400966) is 2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid.
What is the SMILES notation for 2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid?
The canonical SMILES for 2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid is O=C(O)CC(CC(=O)Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)O.
What is the InChIKey of 2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid?
The InChIKey is FVBMJKHARJOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O6/c23-18-6-5-12(8-19-16-3-1-2-4-17(16)21(29)25-24-19)7-13(18)9-15(26)10-14(22(30)31)11-20(27)28/h1-7,14H,8-11H2,(H,25,29)(H,27,28)(H,30,31).
What are the key properties of 2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid?
2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid has a molecular weight of 426.40 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-oxopropyl]butanedioic acid is sourced from PubChem (CID 123400966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).