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

C19H34FN5O — CID 176572162

IUPAC2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESCN(C)CCC1CCCN(C2NC3CC(F)CC4C(=O)NCCN2C34)C1
InChIInChI=1S/C19H34FN5O/c1-23(2)8-5-13-4-3-7-24(12-13)19-22-16-11-14(20)10-15-17(16)25(19)9-6-21-18(15)26/h13-17,19,22H,3-12H2,1-2H3,(H,21,26)
InChIKeyWRRIQCODMBEIOJ-UHFFFAOYSA-N
MW367.51 g/mol
LogP0.45
Rot. Bonds4

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

2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572162) has the molecular formula C19H34FN5O and a molecular weight of 367.51 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572162
Molecular FormulaC19H34FN5O
Molecular Weight367.51 g/mol
Exact Mass367.27
IUPAC Name2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESCN(C)CCC1CCCN(C2NC3CC(F)CC4C(=O)NCCN2C34)C1
InChIInChI=1S/C19H34FN5O/c1-23(2)8-5-13-4-3-7-24(12-13)19-22-16-11-14(20)10-15-17(16)25(19)9-6-21-18(15)26/h13-17,19,22H,3-12H2,1-2H3,(H,21,26)
InChIKeyWRRIQCODMBEIOJ-UHFFFAOYSA-N
XLogP0.45
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572162) is 2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is CN(C)CCC1CCCN(C2NC3CC(F)CC4C(=O)NCCN2C34)C1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is WRRIQCODMBEIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34FN5O/c1-23(2)8-5-13-4-3-7-24(12-13)19-22-16-11-14(20)10-15-17(16)25(19)9-6-21-18(15)26/h13-17,19,22H,3-12H2,1-2H3,(H,21,26).
What are the key properties of 2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 367.51 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).