1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone

C17H23FN2O4 — CID 97422674

IUPAC1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC[C@H]2OCC[C@@]2(COc2ncccc2F)C1
InChIInChI=1S/C17H23FN2O4/c1-2-22-10-15(21)20-8-5-14-17(11-20,6-9-23-14)12-24-16-13(18)4-3-7-19-16/h3-4,7,14H,2,5-6,8-12H2,1H3/t14-,17+/m1/s1
InChIKeySBFSMSLQWVTYCK-PBHICJAKSA-N
MW338.38 g/mol
LogP1.64
Rot. Bonds6

About 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone

1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone (PubChem CID 97422674) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone
PubChem CID97422674
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC[C@H]2OCC[C@@]2(COc2ncccc2F)C1
InChIInChI=1S/C17H23FN2O4/c1-2-22-10-15(21)20-8-5-14-17(11-20,6-9-23-14)12-24-16-13(18)4-3-7-19-16/h3-4,7,14H,2,5-6,8-12H2,1H3/t14-,17+/m1/s1
InChIKeySBFSMSLQWVTYCK-PBHICJAKSA-N
XLogP1.64
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone (CID 97422674) is 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone is CCOCC(=O)N1CC[C@H]2OCC[C@@]2(COc2ncccc2F)C1.
What is the InChIKey of 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone?
The InChIKey is SBFSMSLQWVTYCK-PBHICJAKSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-2-22-10-15(21)20-8-5-14-17(11-20,6-9-23-14)12-24-16-13(18)4-3-7-19-16/h3-4,7,14H,2,5-6,8-12H2,1H3/t14-,17+/m1/s1.
What are the key properties of 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone?
1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone has a molecular weight of 338.38 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-ethoxyethanone is sourced from PubChem (CID 97422674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).