(2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

C16H19FN4OS — CID 68713463

IUPAC(2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESNC1CCN(C[C@@H]2CSc3c(F)cnc4ccc(=O)n2c34)CC1
InChIInChI=1S/C16H19FN4OS/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/h1-2,7,10-11H,3-6,8-9,18H2/t11-/m1/s1
InChIKeyIJDXWJRADLBMJE-LLVKDONJSA-N
MW334.42 g/mol
LogP1.61
Rot. Bonds2

About (2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

(2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 68713463) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is (2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

Molecular Properties

Compound Name(2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
PubChem CID68713463
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC Name(2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESNC1CCN(C[C@@H]2CSc3c(F)cnc4ccc(=O)n2c34)CC1
InChIInChI=1S/C16H19FN4OS/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/h1-2,7,10-11H,3-6,8-9,18H2/t11-/m1/s1
InChIKeyIJDXWJRADLBMJE-LLVKDONJSA-N
XLogP1.61
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-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-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The IUPAC name of (2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 68713463) is (2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-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-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The canonical SMILES for (2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is NC1CCN(C[C@@H]2CSc3c(F)cnc4ccc(=O)n2c34)CC1.
What is the InChIKey of (2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The InChIKey is IJDXWJRADLBMJE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19FN4OS/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/h1-2,7,10-11H,3-6,8-9,18H2/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
(2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 334.42 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is sourced from PubChem (CID 68713463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).