(3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C16H19FN4O2 — CID 67527333

IUPAC(3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESNC1CCN(Cc2nc3ccc(=O)n4c3c(c2F)[C@@H](O)C4)CC1
InChIInChI=1S/C16H19FN4O2/c17-15-11(7-20-5-3-9(18)4-6-20)19-10-1-2-13(23)21-8-12(22)14(15)16(10)21/h1-2,9,12,22H,3-8,18H2/t12-/m0/s1
InChIKeyFMEMRCFLOGBVLG-LBPRGKRZSA-N
MW318.35 g/mol
LogP0.51
Rot. Bonds2

About (3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

(3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 67527333) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is (3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name(3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID67527333
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name(3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESNC1CCN(Cc2nc3ccc(=O)n4c3c(c2F)[C@@H](O)C4)CC1
InChIInChI=1S/C16H19FN4O2/c17-15-11(7-20-5-3-9(18)4-6-20)19-10-1-2-13(23)21-8-12(22)14(15)16(10)21/h1-2,9,12,22H,3-8,18H2/t12-/m0/s1
InChIKeyFMEMRCFLOGBVLG-LBPRGKRZSA-N
XLogP0.51
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 ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of (3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 67527333) is (3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for (3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for (3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is NC1CCN(Cc2nc3ccc(=O)n4c3c(c2F)[C@@H](O)C4)CC1.
What is the InChIKey of (3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is FMEMRCFLOGBVLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19FN4O2/c17-15-11(7-20-5-3-9(18)4-6-20)19-10-1-2-13(23)21-8-12(22)14(15)16(10)21/h1-2,9,12,22H,3-8,18H2/t12-/m0/s1.
What are the key properties of (3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
(3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 318.35 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 67527333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).