(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C16H19FN4O2 — CID 23634276

IUPAC(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC1CCN(C[C@]2(O)Cn3c(=O)ccc4ncc(F)c2c43)CC1
InChIInChI=1S/C16H19FN4O2/c17-11-7-19-12-1-2-13(22)21-9-16(23,14(11)15(12)21)8-20-5-3-10(18)4-6-20/h1-2,7,10,23H,3-6,8-9,18H2/t16-/m0/s1
InChIKeyVCJFVQOMXIRABC-INIZCTEOSA-N
MW318.35 g/mol
LogP0.16
Rot. Bonds2

About (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 23634276) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID23634276
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC1CCN(C[C@]2(O)Cn3c(=O)ccc4ncc(F)c2c43)CC1
InChIInChI=1S/C16H19FN4O2/c17-11-7-19-12-1-2-13(22)21-9-16(23,14(11)15(12)21)8-20-5-3-10(18)4-6-20/h1-2,7,10,23H,3-6,8-9,18H2/t16-/m0/s1
InChIKeyVCJFVQOMXIRABC-INIZCTEOSA-N
XLogP0.16
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 23634276) is (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is NC1CCN(C[C@]2(O)Cn3c(=O)ccc4ncc(F)c2c43)CC1.
What is the InChIKey of (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is VCJFVQOMXIRABC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19FN4O2/c17-11-7-19-12-1-2-13(22)21-9-16(23,14(11)15(12)21)8-20-5-3-10(18)4-6-20/h1-2,7,10,23H,3-6,8-9,18H2/t16-/m0/s1.
What are the key properties of (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 318.35 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 23634276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).