2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione

C17H15FN4O3 — CID 59766686

IUPAC2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione
SMILESNc1nc(=O)n([C@H]2CC[C@H](N3C(=O)c4ccccc4C3=O)C2)cc1F
InChIInChI=1S/C17H15FN4O3/c18-13-8-21(17(25)20-14(13)19)9-5-6-10(7-9)22-15(23)11-3-1-2-4-12(11)16(22)24/h1-4,8-10H,5-7H2,(H2,19,20,25)/t9-,10-/m0/s1
InChIKeyLZHSVTLXORTDCI-UWVGGRQHSA-N
MW342.33 g/mol
LogP1.35
Rot. Bonds2

About 2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione

2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione (PubChem CID 59766686) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione
PubChem CID59766686
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione
SMILESNc1nc(=O)n([C@H]2CC[C@H](N3C(=O)c4ccccc4C3=O)C2)cc1F
InChIInChI=1S/C17H15FN4O3/c18-13-8-21(17(25)20-14(13)19)9-5-6-10(7-9)22-15(23)11-3-1-2-4-12(11)16(22)24/h1-4,8-10H,5-7H2,(H2,19,20,25)/t9-,10-/m0/s1
InChIKeyLZHSVTLXORTDCI-UWVGGRQHSA-N
XLogP1.35
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione (CID 59766686) is 2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione is Nc1nc(=O)n([C@H]2CC[C@H](N3C(=O)c4ccccc4C3=O)C2)cc1F.
What is the InChIKey of 2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione?
The InChIKey is LZHSVTLXORTDCI-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H15FN4O3/c18-13-8-21(17(25)20-14(13)19)9-5-6-10(7-9)22-15(23)11-3-1-2-4-12(11)16(22)24/h1-4,8-10H,5-7H2,(H2,19,20,25)/t9-,10-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione?
2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione has a molecular weight of 342.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione is sourced from PubChem (CID 59766686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).