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

C18H23FN2O3 — CID 97423377

IUPAC1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)N1CC[C@H]2OCC[C@@]2(COc2ncccc2F)C1
InChIInChI=1S/C18H23FN2O3/c19-14-2-1-7-20-17(14)24-12-18-6-9-23-15(18)5-8-21(11-18)16(22)10-13-3-4-13/h1-2,7,13,15H,3-6,8-12H2/t15-,18+/m1/s1
InChIKeyHCNGFNRMZBARKT-QAPCUYQASA-N
MW334.39 g/mol
LogP2.41
Rot. Bonds5

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

1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone (PubChem CID 97423377) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 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-cyclopropylethanone.

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-cyclopropylethanone
PubChem CID97423377
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)N1CC[C@H]2OCC[C@@]2(COc2ncccc2F)C1
InChIInChI=1S/C18H23FN2O3/c19-14-2-1-7-20-17(14)24-12-18-6-9-23-15(18)5-8-21(11-18)16(22)10-13-3-4-13/h1-2,7,13,15H,3-6,8-12H2/t15-,18+/m1/s1
InChIKeyHCNGFNRMZBARKT-QAPCUYQASA-N
XLogP2.41
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone 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-cyclopropylethanone?
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-cyclopropylethanone (CID 97423377) is 1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone.
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-cyclopropylethanone?
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-cyclopropylethanone is O=C(CC1CC1)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-cyclopropylethanone?
The InChIKey is HCNGFNRMZBARKT-QAPCUYQASA-N. The full InChI is InChI=1S/C18H23FN2O3/c19-14-2-1-7-20-17(14)24-12-18-6-9-23-15(18)5-8-21(11-18)16(22)10-13-3-4-13/h1-2,7,13,15H,3-6,8-12H2/t15-,18+/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-cyclopropylethanone?
1-[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-cyclopropylethanone has a molecular weight of 334.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-cyclopropylethanone is sourced from PubChem (CID 97423377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).