2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid

C18H23FN4O4 — CID 67096712

About 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid

2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid (PubChem CID 67096712) has the molecular formula C18H23FN4O4 and a molecular weight of 378.40 g/mol. Its IUPAC name is 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
• PubChem CID: 67096712
• Molecular Formula: C18H23FN4O4
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.17
• IUPAC Name: 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
• SMILES: N#Cc1ccc(OCCN2CC3CN(CCNC(=O)O)CC(C2)O3)c(F)c1
• InChI: InChI=1S/C18H23FN4O4/c19-16-7-13(8-20)1-2-17(16)26-6-5-23-11-14-9-22(4-3-21-18(24)25)10-15(12-23)27-14/h1-2,7,14-15,21H,3-6,9-12H2,(H,24,25)
• InChIKey: IWDBGTOLFPZDSA-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 98.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.40
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?

The IUPAC name of 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid (CID 67096712) is 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid.

What is the SMILES notation for 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?

The canonical SMILES for 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid is N#Cc1ccc(OCCN2CC3CN(CCNC(=O)O)CC(C2)O3)c(F)c1.

What is the InChIKey of 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?

The InChIKey is IWDBGTOLFPZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O4/c19-16-7-13(8-20)1-2-17(16)26-6-5-23-11-14-9-22(4-3-21-18(24)25)10-15(12-23)27-14/h1-2,7,14-15,21H,3-6,9-12H2,(H,24,25).

What are the key properties of 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?

2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid has a molecular weight of 378.40 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid is sourced from PubChem (CID 67096712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).