4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide

C20H28FN3O3 — CID 154622942

IUPAC4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
SMILESCOC1(c2ccnc(C(N)=O)c2)C2CCCC1CN(C1(F)CCOCC1)C2
InChIInChI=1S/C20H28FN3O3/c1-26-20(14-5-8-23-17(11-14)18(22)25)15-3-2-4-16(20)13-24(12-15)19(21)6-9-27-10-7-19/h5,8,11,15-16H,2-4,6-7,9-10,12-13H2,1H3,(H2,22,25)
InChIKeyPOMATSJOAZAMHU-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.23
Rot. Bonds4

About 4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide

4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide (PubChem CID 154622942) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is 4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
PubChem CID154622942
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
SMILESCOC1(c2ccnc(C(N)=O)c2)C2CCCC1CN(C1(F)CCOCC1)C2
InChIInChI=1S/C20H28FN3O3/c1-26-20(14-5-8-23-17(11-14)18(22)25)15-3-2-4-16(20)13-24(12-15)19(21)6-9-27-10-7-19/h5,8,11,15-16H,2-4,6-7,9-10,12-13H2,1H3,(H2,22,25)
InChIKeyPOMATSJOAZAMHU-UHFFFAOYSA-N
XLogP2.23
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide (CID 154622942) is 4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide is COC1(c2ccnc(C(N)=O)c2)C2CCCC1CN(C1(F)CCOCC1)C2.
What is the InChIKey of 4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The InChIKey is POMATSJOAZAMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-26-20(14-5-8-23-17(11-14)18(22)25)15-3-2-4-16(20)13-24(12-15)19(21)6-9-27-10-7-19/h5,8,11,15-16H,2-4,6-7,9-10,12-13H2,1H3,(H2,22,25).
What are the key properties of 4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide has a molecular weight of 377.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide is sourced from PubChem (CID 154622942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).