10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C18H22FN3O2 — CID 68552607

IUPAC10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESN[C@H]1CCN(CC2CCn3c(=O)ccc4ccc(F)c2c43)C[C@H]1O
InChIInChI=1S/C18H22FN3O2/c19-13-3-1-11-2-4-16(24)22-8-5-12(17(13)18(11)22)9-21-7-6-14(20)15(23)10-21/h1-4,12,14-15,23H,5-10,20H2/t12?,14-,15+/m0/s1
InChIKeyJECKLPMWLCOAJY-JQXSQYPDSA-N
MW331.39 g/mol
LogP1.02
Rot. Bonds2

About 10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 68552607) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

Compound Name10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
PubChem CID68552607
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESN[C@H]1CCN(CC2CCn3c(=O)ccc4ccc(F)c2c43)C[C@H]1O
InChIInChI=1S/C18H22FN3O2/c19-13-3-1-11-2-4-16(24)22-8-5-12(17(13)18(11)22)9-21-7-6-14(20)15(23)10-21/h1-4,12,14-15,23H,5-10,20H2/t12?,14-,15+/m0/s1
InChIKeyJECKLPMWLCOAJY-JQXSQYPDSA-N
XLogP1.02
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The IUPAC name of 10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 68552607) is 10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.
What is the SMILES notation for 10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The canonical SMILES for 10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is N[C@H]1CCN(CC2CCn3c(=O)ccc4ccc(F)c2c43)C[C@H]1O.
What is the InChIKey of 10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The InChIKey is JECKLPMWLCOAJY-JQXSQYPDSA-N. The full InChI is InChI=1S/C18H22FN3O2/c19-13-3-1-11-2-4-16(24)22-8-5-12(17(13)18(11)22)9-21-7-6-14(20)15(23)10-21/h1-4,12,14-15,23H,5-10,20H2/t12?,14-,15+/m0/s1.
What are the key properties of 10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 331.39 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 68552607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).