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

C17H18FN3O4 — CID 97422679

IUPAC[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone
SMILESO=C(c1cocn1)N1CC[C@H]2OCC[C@@]2(COc2ncccc2F)C1
InChIInChI=1S/C17H18FN3O4/c18-12-2-1-5-19-15(12)25-10-17-4-7-24-14(17)3-6-21(9-17)16(22)13-8-23-11-20-13/h1-2,5,8,11,14H,3-4,6-7,9-10H2/t14-,17+/m1/s1
InChIKeyOIUINQQBTDVZQK-PBHICJAKSA-N
MW347.35 g/mol
LogP1.91
Rot. Bonds4

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

[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone (PubChem CID 97422679) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone
PubChem CID97422679
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone
SMILESO=C(c1cocn1)N1CC[C@H]2OCC[C@@]2(COc2ncccc2F)C1
InChIInChI=1S/C17H18FN3O4/c18-12-2-1-5-19-15(12)25-10-17-4-7-24-14(17)3-6-21(9-17)16(22)13-8-23-11-20-13/h1-2,5,8,11,14H,3-4,6-7,9-10H2/t14-,17+/m1/s1
InChIKeyOIUINQQBTDVZQK-PBHICJAKSA-N
XLogP1.91
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone (CID 97422679) is [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone is O=C(c1cocn1)N1CC[C@H]2OCC[C@@]2(COc2ncccc2F)C1.
What is the InChIKey of [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone?
The InChIKey is OIUINQQBTDVZQK-PBHICJAKSA-N. The full InChI is InChI=1S/C17H18FN3O4/c18-12-2-1-5-19-15(12)25-10-17-4-7-24-14(17)3-6-21(9-17)16(22)13-8-23-11-20-13/h1-2,5,8,11,14H,3-4,6-7,9-10H2/t14-,17+/m1/s1.
What are the key properties of [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone?
[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone has a molecular weight of 347.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 97422679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).