3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C17H20FN3O2 — CID 24891690

IUPAC3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESN[C@H]1CCN(CC2Cn3c(=O)ccc4ccc(F)c2c43)C[C@H]1O
InChIInChI=1S/C17H20FN3O2/c18-12-3-1-10-2-4-15(23)21-8-11(16(12)17(10)21)7-20-6-5-13(19)14(22)9-20/h1-4,11,13-14,22H,5-9,19H2/t11?,13-,14+/m0/s1
InChIKeyWCQSECLSWMMLHG-SBKAZOPESA-N
MW317.36 g/mol
LogP0.63
Rot. Bonds2

About 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 24891690) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID24891690
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESN[C@H]1CCN(CC2Cn3c(=O)ccc4ccc(F)c2c43)C[C@H]1O
InChIInChI=1S/C17H20FN3O2/c18-12-3-1-10-2-4-15(23)21-8-11(16(12)17(10)21)7-20-6-5-13(19)14(22)9-20/h1-4,11,13-14,22H,5-9,19H2/t11?,13-,14+/m0/s1
InChIKeyWCQSECLSWMMLHG-SBKAZOPESA-N
XLogP0.63
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 24891690) is 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is N[C@H]1CCN(CC2Cn3c(=O)ccc4ccc(F)c2c43)C[C@H]1O.
What is the InChIKey of 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is WCQSECLSWMMLHG-SBKAZOPESA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-12-3-1-10-2-4-15(23)21-8-11(16(12)17(10)21)7-20-6-5-13(19)14(22)9-20/h1-4,11,13-14,22H,5-9,19H2/t11?,13-,14+/m0/s1.
What are the key properties of 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 317.36 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 24891690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).