3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione

C15H16FN3O4 — CID 154737957

IUPAC3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
SMILESO=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H16FN3O4/c16-9-5-10(8-20)18(6-9)13(21)7-19-14(22)11-3-1-2-4-12(11)17-15(19)23/h1-4,9-10,20H,5-8H2,(H,17,23)/t9-,10-/m0/s1
InChIKeyGLSTYJYMHHGPCJ-UWVGGRQHSA-N
MW321.31 g/mol
LogP-0.38
Rot. Bonds3

About 3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione

3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione (PubChem CID 154737957) has the molecular formula C15H16FN3O4 and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
PubChem CID154737957
Molecular FormulaC15H16FN3O4
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Name3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
SMILESO=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H16FN3O4/c16-9-5-10(8-20)18(6-9)13(21)7-19-14(22)11-3-1-2-4-12(11)17-15(19)23/h1-4,9-10,20H,5-8H2,(H,17,23)/t9-,10-/m0/s1
InChIKeyGLSTYJYMHHGPCJ-UWVGGRQHSA-N
XLogP-0.38
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 138996391
1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]piperidine-2-carboxylic acid
CID 119176148
3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 119651055
3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 119651054
3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 96534375
3-[2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 120737659
3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 120749625
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone
CID 128988413
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-methylpiperidin-4-yl)acetamide
CID 120599144
3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 56802473
3-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 119663753
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 128988151

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione (CID 154737957) is 3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione is O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione?
The InChIKey is GLSTYJYMHHGPCJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H16FN3O4/c16-9-5-10(8-20)18(6-9)13(21)7-19-14(22)11-3-1-2-4-12(11)17-15(19)23/h1-4,9-10,20H,5-8H2,(H,17,23)/t9-,10-/m0/s1.
What are the key properties of 3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione?
3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione has a molecular weight of 321.31 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 154737957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).