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

C18H18F4N4O4 — CID 68710225

IUPAC[(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate
SMILESN[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C18H18F4N4O4/c19-10-5-24-12-1-2-14(27)26-9(8-29-16(10)15(12)26)6-25-4-3-11(23)13(7-25)30-17(28)18(20,21)22/h1-2,5,9,11,13H,3-4,6-8,23H2/t9-,11+,13-/m1/s1
InChIKeyMFNOMPRDWBRCIX-SUZMYJTESA-N
MW430.36 g/mol
LogP0.98
Rot. Bonds3

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

[(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68710225) has the molecular formula C18H18F4N4O4 and a molecular weight of 430.36 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID68710225
Molecular FormulaC18H18F4N4O4
Molecular Weight430.36 g/mol
Exact Mass430.13
IUPAC Name[(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate
SMILESN[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C18H18F4N4O4/c19-10-5-24-12-1-2-14(27)26-9(8-29-16(10)15(12)26)6-25-4-3-11(23)13(7-25)30-17(28)18(20,21)22/h1-2,5,9,11,13H,3-4,6-8,23H2/t9-,11+,13-/m1/s1
InChIKeyMFNOMPRDWBRCIX-SUZMYJTESA-N
XLogP0.98
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate (CID 68710225) is [(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate is N[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is MFNOMPRDWBRCIX-SUZMYJTESA-N. The full InChI is InChI=1S/C18H18F4N4O4/c19-10-5-24-12-1-2-14(27)26-9(8-29-16(10)15(12)26)6-25-4-3-11(23)13(7-25)30-17(28)18(20,21)22/h1-2,5,9,11,13H,3-4,6-8,23H2/t9-,11+,13-/m1/s1.
What are the key properties of [(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate?
[(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 430.36 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-amino-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68710225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).