2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide

C17H18FN3O4 — CID 175081323

IUPAC2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
SMILESCC(NCc1ccc(OCc2cccc(F)n2)c2c1OCO2)C(N)=O
InChIInChI=1S/C17H18FN3O4/c1-10(17(19)22)20-7-11-5-6-13(16-15(11)24-9-25-16)23-8-12-3-2-4-14(18)21-12/h2-6,10,20H,7-9H2,1H3,(H2,19,22)
InChIKeyOMQLMUPIFBAVTQ-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.49
Rot. Bonds7

About 2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide

2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide (PubChem CID 175081323) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide.

Molecular Properties

Compound Name2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
PubChem CID175081323
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide
SMILESCC(NCc1ccc(OCc2cccc(F)n2)c2c1OCO2)C(N)=O
InChIInChI=1S/C17H18FN3O4/c1-10(17(19)22)20-7-11-5-6-13(16-15(11)24-9-25-16)23-8-12-3-2-4-14(18)21-12/h2-6,10,20H,7-9H2,1H3,(H2,19,22)
InChIKeyOMQLMUPIFBAVTQ-UHFFFAOYSA-N
XLogP1.49
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The IUPAC name of 2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide (CID 175081323) is 2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide.
What is the SMILES notation for 2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The canonical SMILES for 2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide is CC(NCc1ccc(OCc2cccc(F)n2)c2c1OCO2)C(N)=O.
What is the InChIKey of 2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
The InChIKey is OMQLMUPIFBAVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-10(17(19)22)20-7-11-5-6-13(16-15(11)24-9-25-16)23-8-12-3-2-4-14(18)21-12/h2-6,10,20H,7-9H2,1H3,(H2,19,22).
What are the key properties of 2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide?
2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide has a molecular weight of 347.35 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(6-fluoro-2-pyridinyl)methoxy]-1,3-benzodioxol-4-yl]methylamino]propanamide is sourced from PubChem (CID 175081323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).