1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C16H16FN3O5 — CID 119258313

IUPAC1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H16FN3O5/c17-16(15(24)25)6-8-19(9-16)12(21)5-7-20-14(23)11-4-2-1-3-10(11)13(22)18-20/h1-4H,5-9H2,(H,18,22)(H,24,25)
InChIKeyYQJAMEUDVZXEKK-UHFFFAOYSA-N
MW349.32 g/mol
LogP0.11
Rot. Bonds4

About 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258313) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258313
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H16FN3O5/c17-16(15(24)25)6-8-19(9-16)12(21)5-7-20-14(23)11-4-2-1-3-10(11)13(22)18-20/h1-4H,5-9H2,(H,18,22)(H,24,25)
InChIKeyYQJAMEUDVZXEKK-UHFFFAOYSA-N
XLogP0.11
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256349
(3aS,6aR)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683049
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119578366
3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 56533995
3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119485102
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258928
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115053
1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259609
3-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-phthalazine-1,4-dione
CID 16614267
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258313) is 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is YQJAMEUDVZXEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5/c17-16(15(24)25)6-8-19(9-16)12(21)5-7-20-14(23)11-4-2-1-3-10(11)13(22)18-20/h1-4H,5-9H2,(H,18,22)(H,24,25).
What are the key properties of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 349.32 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).