6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C18H29FN4O2 — CID 176572159

IUPAC6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESO=C1NCCN2C3C(CC(F)CC13)NC2N1CCC2(CCOCC2)C1
InChIInChI=1S/C18H29FN4O2/c19-12-9-13-15-14(10-12)21-17(23(15)6-4-20-16(13)24)22-5-1-18(11-22)2-7-25-8-3-18/h12-15,17,21H,1-11H2,(H,20,24)
InChIKeyILROZDSNWBDWBM-UHFFFAOYSA-N
MW352.45 g/mol
LogP0.29
Rot. Bonds1

About 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572159) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572159
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC Name6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESO=C1NCCN2C3C(CC(F)CC13)NC2N1CCC2(CCOCC2)C1
InChIInChI=1S/C18H29FN4O2/c19-12-9-13-15-14(10-12)21-17(23(15)6-4-20-16(13)24)22-5-1-18(11-22)2-7-25-8-3-18/h12-15,17,21H,1-11H2,(H,20,24)
InChIKeyILROZDSNWBDWBM-UHFFFAOYSA-N
XLogP0.29
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-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 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572159) is 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is O=C1NCCN2C3C(CC(F)CC13)NC2N1CCC2(CCOCC2)C1.
What is the InChIKey of 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is ILROZDSNWBDWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2/c19-12-9-13-15-14(10-12)21-17(23(15)6-4-20-16(13)24)22-5-1-18(11-22)2-7-25-8-3-18/h12-15,17,21H,1-11H2,(H,20,24).
What are the key properties of 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 352.45 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).