3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

C16H18F2N6O — CID 166688543

About 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (PubChem CID 166688543) has the molecular formula C16H18F2N6O and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
• PubChem CID: 166688543
• Molecular Formula: C16H18F2N6O
• Molecular Weight: 348.36 g/mol
• Exact Mass: 348.15
• IUPAC Name: 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
• SMILES: Cc1ccncnc[nH]c1N1CCC2(C1)N(C(=O)CC#N)CC2(F)F
• InChI: InChI=1S/C16H18F2N6O/c1-12-3-6-20-10-21-11-22-14(12)23-7-4-15(8-23)16(17,18)9-24(15)13(25)2-5-19/h3,6,10-11H,2,4,7-9H2,1H3,(H,20,21,22)/b6-3-,14-12+
• InChIKey: LLJSOJCSUSPWDC-ITXHFHFKSA-N
• XLogP: 1.58
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.36
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (CID 166688543) is 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is Cc1ccncnc[nH]c1N1CCC2(C1)N(C(=O)CC#N)CC2(F)F.

What is the InChIKey of 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?

The InChIKey is LLJSOJCSUSPWDC-ITXHFHFKSA-N. The full InChI is InChI=1S/C16H18F2N6O/c1-12-3-6-20-10-21-11-22-14(12)23-7-4-15(8-23)16(17,18)9-24(15)13(25)2-5-19/h3,6,10-11H,2,4,7-9H2,1H3,(H,20,21,22)/b6-3-,14-12+.

What are the key properties of 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?

3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile has a molecular weight of 348.36 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-difluoro-7-(8-methyl-1H-1,3,5-triazonin-9-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 166688543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).