(2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid

C18H20F4N4O5 — CID 68710220

IUPAC(2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5,9,11,13,22H,3-4,6-8,18H2;(H,6,7)/t9-,11+,13-;/m1./s1
InChIKeyZHSNQSUHLQAYBS-VAXWXFESSA-N
MW448.37 g/mol
LogP0.50
Rot. Bonds2

About (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid

(2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid (PubChem CID 68710220) has the molecular formula C18H20F4N4O5 and a molecular weight of 448.37 g/mol. Its IUPAC name is (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid
PubChem CID68710220
Molecular FormulaC18H20F4N4O5
Molecular Weight448.37 g/mol
Exact Mass448.14
IUPAC Name(2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5,9,11,13,22H,3-4,6-8,18H2;(H,6,7)/t9-,11+,13-;/m1./s1
InChIKeyZHSNQSUHLQAYBS-VAXWXFESSA-N
XLogP0.50
TPSA130.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid (CID 68710220) is (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid is N[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid?
The InChIKey is ZHSNQSUHLQAYBS-VAXWXFESSA-N. The full InChI is InChI=1S/C16H19FN4O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5,9,11,13,22H,3-4,6-8,18H2;(H,6,7)/t9-,11+,13-;/m1./s1.
What are the key properties of (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid?
(2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid has a molecular weight of 448.37 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R,4S)-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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68710220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).