(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C16H27FN4O — CID 176572148

IUPAC(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCCCC4)N1C32
InChIInChI=1S/C16H27FN4O/c1-10-9-18-15(22)12-7-11(17)8-13-14(12)21(10)16(19-13)20-5-3-2-4-6-20/h10-14,16,19H,2-9H2,1H3,(H,18,22)/t10-,11?,12?,13?,14?,16?/m0/s1
InChIKeyLEAJGRKQVFQGQD-BSTQEOMGSA-N
MW310.42 g/mol
LogP0.66
Rot. Bonds1

About (12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572148) has the molecular formula C16H27FN4O and a molecular weight of 310.42 g/mol. Its IUPAC name is (12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572148
Molecular FormulaC16H27FN4O
Molecular Weight310.42 g/mol
Exact Mass310.22
IUPAC Name(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCCCC4)N1C32
InChIInChI=1S/C16H27FN4O/c1-10-9-18-15(22)12-7-11(17)8-13-14(12)21(10)16(19-13)20-5-3-2-4-6-20/h10-14,16,19H,2-9H2,1H3,(H,18,22)/t10-,11?,12?,13?,14?,16?/m0/s1
InChIKeyLEAJGRKQVFQGQD-BSTQEOMGSA-N
XLogP0.66
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of (12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572148) is (12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for (12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for (12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is C[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCCCC4)N1C32.
What is the InChIKey of (12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is LEAJGRKQVFQGQD-BSTQEOMGSA-N. The full InChI is InChI=1S/C16H27FN4O/c1-10-9-18-15(22)12-7-11(17)8-13-14(12)21(10)16(19-13)20-5-3-2-4-6-20/h10-14,16,19H,2-9H2,1H3,(H,18,22)/t10-,11?,12?,13?,14?,16?/m0/s1.
What are the key properties of (12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 310.42 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).