1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C16H20FN3O3 — CID 163522104

IUPAC1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccc(N3CCC(CO)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C16H20FN3O3/c17-13-9-12(20-8-5-15(22)18-16(20)23)1-2-14(13)19-6-3-11(10-21)4-7-19/h1-2,9,11,21H,3-8,10H2,(H,18,22,23)
InChIKeyDLSNAGGKOGVYEJ-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.48
Rot. Bonds3

About 1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 163522104) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID163522104
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccc(N3CCC(CO)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C16H20FN3O3/c17-13-9-12(20-8-5-15(22)18-16(20)23)1-2-14(13)19-6-3-11(10-21)4-7-19/h1-2,9,11,21H,3-8,10H2,(H,18,22,23)
InChIKeyDLSNAGGKOGVYEJ-UHFFFAOYSA-N
XLogP1.48
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 163522104) is 1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2ccc(N3CCC(CO)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is DLSNAGGKOGVYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c17-13-9-12(20-8-5-15(22)18-16(20)23)1-2-14(13)19-6-3-11(10-21)4-7-19/h1-2,9,11,21H,3-8,10H2,(H,18,22,23).
What are the key properties of 1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 321.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 163522104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).