7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C13H17FN4O2 — CID 167969807

IUPAC7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(C[C@@H]1C[C@H](F)CN1)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C13H17FN4O2/c14-8-3-9(15-5-8)4-12(19)18-2-1-10-11(6-18)16-7-17-13(10)20/h7-9,15H,1-6H2,(H,16,17,20)/t8-,9-/m0/s1
InChIKeyZWLNRVMLGXGZJI-IUCAKERBSA-N
MW280.30 g/mol
LogP-0.26
Rot. Bonds2

About 7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 167969807) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is 7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID167969807
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC Name7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(C[C@@H]1C[C@H](F)CN1)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C13H17FN4O2/c14-8-3-9(15-5-8)4-12(19)18-2-1-10-11(6-18)16-7-17-13(10)20/h7-9,15H,1-6H2,(H,16,17,20)/t8-,9-/m0/s1
InChIKeyZWLNRVMLGXGZJI-IUCAKERBSA-N
XLogP-0.26
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 167969807) is 7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(C[C@@H]1C[C@H](F)CN1)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of 7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZWLNRVMLGXGZJI-IUCAKERBSA-N. The full InChI is InChI=1S/C13H17FN4O2/c14-8-3-9(15-5-8)4-12(19)18-2-1-10-11(6-18)16-7-17-13(10)20/h7-9,15H,1-6H2,(H,16,17,20)/t8-,9-/m0/s1.
What are the key properties of 7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 280.30 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167969807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).