6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C18H32FN5O — CID 176572201

IUPAC6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESCN1CCCCC1CCNC1NC2CC(F)CC3C(=O)NCCN1C23
InChIInChI=1S/C18H32FN5O/c1-23-8-3-2-4-13(23)5-6-21-18-22-15-11-12(19)10-14-16(15)24(18)9-7-20-17(14)25/h12-16,18,21-22H,2-11H2,1H3,(H,20,25)
InChIKeyAAJAFWJLMMRTQE-UHFFFAOYSA-N
MW353.49 g/mol
LogP0.25
Rot. Bonds4

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

6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572201) has the molecular formula C18H32FN5O and a molecular weight of 353.49 g/mol. Its IUPAC name is 6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572201
Molecular FormulaC18H32FN5O
Molecular Weight353.49 g/mol
Exact Mass353.26
IUPAC Name6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESCN1CCCCC1CCNC1NC2CC(F)CC3C(=O)NCCN1C23
InChIInChI=1S/C18H32FN5O/c1-23-8-3-2-4-13(23)5-6-21-18-22-15-11-12(19)10-14-16(15)24(18)9-7-20-17(14)25/h12-16,18,21-22H,2-11H2,1H3,(H,20,25)
InChIKeyAAJAFWJLMMRTQE-UHFFFAOYSA-N
XLogP0.25
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of 6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572201) is 6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for 6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for 6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is CN1CCCCC1CCNC1NC2CC(F)CC3C(=O)NCCN1C23.
What is the InChIKey of 6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is AAJAFWJLMMRTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FN5O/c1-23-8-3-2-4-13(23)5-6-21-18-22-15-11-12(19)10-14-16(15)24(18)9-7-20-17(14)25/h12-16,18,21-22H,2-11H2,1H3,(H,20,25).
What are the key properties of 6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 353.49 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).