3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C20H27FN2O2 — CID 139383186

IUPAC3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1(F)CC1)C2
InChIInChI=1S/C20H27FN2O2/c1-25-20(15-5-2-4-14(10-15)18(22)24)16-6-3-7-17(20)12-23(11-16)13-19(21)8-9-19/h2,4-5,10,16-17H,3,6-9,11-13H2,1H3,(H2,22,24)
InChIKeyNKBUFUQJCAETDR-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.86
Rot. Bonds5

About 3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139383186) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139383186
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1(F)CC1)C2
InChIInChI=1S/C20H27FN2O2/c1-25-20(15-5-2-4-14(10-15)18(22)24)16-6-3-7-17(20)12-23(11-16)13-19(21)8-9-19/h2,4-5,10,16-17H,3,6-9,11-13H2,1H3,(H2,22,24)
InChIKeyNKBUFUQJCAETDR-UHFFFAOYSA-N
XLogP2.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139383186) is 3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1(F)CC1)C2.
What is the InChIKey of 3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is NKBUFUQJCAETDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-25-20(15-5-2-4-14(10-15)18(22)24)16-6-3-7-17(20)12-23(11-16)13-19(21)8-9-19/h2,4-5,10,16-17H,3,6-9,11-13H2,1H3,(H2,22,24).
What are the key properties of 3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 346.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-fluorocyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139383186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).