(2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

C16H19FN4O3 — CID 68714528

IUPAC(2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESN[C@@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@@H]1O
InChIInChI=1S/C16H19FN4O3/c17-10-5-19-12-1-2-14(23)21-9(8-24-16(10)15(12)21)6-20-4-3-11(18)13(22)7-20/h1-2,5,9,11,13,22H,3-4,6-8,18H2/t9-,11-,13+/m1/s1
InChIKeyYQNVDDVSECDHCS-XWIASGKRSA-N
MW334.35 g/mol
LogP-0.14
Rot. Bonds2

About (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

(2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 68714528) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

Molecular Properties

Compound Name(2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
PubChem CID68714528
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name(2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESN[C@@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@@H]1O
InChIInChI=1S/C16H19FN4O3/c17-10-5-19-12-1-2-14(23)21-9(8-24-16(10)15(12)21)6-20-4-3-11(18)13(22)7-20/h1-2,5,9,11,13,22H,3-4,6-8,18H2/t9-,11-,13+/m1/s1
InChIKeyYQNVDDVSECDHCS-XWIASGKRSA-N
XLogP-0.14
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The IUPAC name of (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 68714528) is (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.
What is the SMILES notation for (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The canonical SMILES for (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is N[C@@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@@H]1O.
What is the InChIKey of (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The InChIKey is YQNVDDVSECDHCS-XWIASGKRSA-N. The full InChI is InChI=1S/C16H19FN4O3/c17-10-5-19-12-1-2-14(23)21-9(8-24-16(10)15(12)21)6-20-4-3-11(18)13(22)7-20/h1-2,5,9,11,13,22H,3-4,6-8,18H2/t9-,11-,13+/m1/s1.
What are the key properties of (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
(2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 334.35 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is sourced from PubChem (CID 68714528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).