(12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C21H37FN6O — CID 176572213

IUPAC(12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCN(C5CCN(C)CC5)CC4)N1C32
InChIInChI=1S/C21H37FN6O/c1-14-13-23-20(29)17-11-15(22)12-18-19(17)28(14)21(24-18)27-9-7-26(8-10-27)16-3-5-25(2)6-4-16/h14-19,21,24H,3-13H2,1-2H3,(H,23,29)/t14-,15?,17?,18?,19?,21?/m0/s1
InChIKeyWKXPFQPILOGQLG-NDYOKGLISA-N
MW408.57 g/mol
LogP-0.11
Rot. Bonds2

About (12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

(12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572213) has the molecular formula C21H37FN6O and a molecular weight of 408.57 g/mol. Its IUPAC name is (12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name(12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572213
Molecular FormulaC21H37FN6O
Molecular Weight408.57 g/mol
Exact Mass408.30
IUPAC Name(12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCN(C5CCN(C)CC5)CC4)N1C32
InChIInChI=1S/C21H37FN6O/c1-14-13-23-20(29)17-11-15(22)12-18-19(17)28(14)21(24-18)27-9-7-26(8-10-27)16-3-5-25(2)6-4-16/h14-19,21,24H,3-13H2,1-2H3,(H,23,29)/t14-,15?,17?,18?,19?,21?/m0/s1
InChIKeyWKXPFQPILOGQLG-NDYOKGLISA-N
XLogP-0.11
TPSA54.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of (12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572213) is (12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-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-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for (12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is C[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCN(C5CCN(C)CC5)CC4)N1C32.
What is the InChIKey of (12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is WKXPFQPILOGQLG-NDYOKGLISA-N. The full InChI is InChI=1S/C21H37FN6O/c1-14-13-23-20(29)17-11-15(22)12-18-19(17)28(14)21(24-18)27-9-7-26(8-10-27)16-3-5-25(2)6-4-16/h14-19,21,24H,3-13H2,1-2H3,(H,23,29)/t14-,15?,17?,18?,19?,21?/m0/s1.
What are the key properties of (12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
(12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 408.57 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).