(2R)-2-[(4-aminopiperidin-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

C18H20F4N4O4 — CID 68714619

IUPAC(2R)-2-[(4-aminopiperidin-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
SMILESNC1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O2.C2HF3O2/c17-12-7-19-13-1-2-14(22)21-11(9-23-16(12)15(13)21)8-20-5-3-10(18)4-6-20;3-2(4,5)1(6)7/h1-2,7,10-11H,3-6,8-9,18H2;(H,6,7)/t11-;/m1./s1
InChIKeyPINPFHPAIAUGIC-RFVHGSKJSA-N
MW432.37 g/mol
LogP1.53
Rot. Bonds2

About (2R)-2-[(4-aminopiperidin-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-[(4-aminopiperidin-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 68714619) has the molecular formula C18H20F4N4O4 and a molecular weight of 432.37 g/mol. Its IUPAC name is (2R)-2-[(4-aminopiperidin-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-[(4-aminopiperidin-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 CID68714619
Molecular FormulaC18H20F4N4O4
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC Name(2R)-2-[(4-aminopiperidin-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
SMILESNC1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O2.C2HF3O2/c17-12-7-19-13-1-2-14(22)21-11(9-23-16(12)15(13)21)8-20-5-3-10(18)4-6-20;3-2(4,5)1(6)7/h1-2,7,10-11H,3-6,8-9,18H2;(H,6,7)/t11-;/m1./s1
InChIKeyPINPFHPAIAUGIC-RFVHGSKJSA-N
XLogP1.53
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(4-aminopiperidin-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-[(4-aminopiperidin-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-[(4-aminopiperidin-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 68714619) is (2R)-2-[(4-aminopiperidin-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-[(4-aminopiperidin-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-[(4-aminopiperidin-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 NC1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(4-aminopiperidin-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 PINPFHPAIAUGIC-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H19FN4O2.C2HF3O2/c17-12-7-19-13-1-2-14(22)21-11(9-23-16(12)15(13)21)8-20-5-3-10(18)4-6-20;3-2(4,5)1(6)7/h1-2,7,10-11H,3-6,8-9,18H2;(H,6,7)/t11-;/m1./s1.
What are the key properties of (2R)-2-[(4-aminopiperidin-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-[(4-aminopiperidin-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 432.37 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-aminopiperidin-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 68714619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).