[(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone

C16H15FN2O4 — CID 146120443

IUPAC[(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnco1)N1C[C@@H](CO)[C@@H]2COc3ccc(F)cc3[C@@H]21
InChIInChI=1S/C16H15FN2O4/c17-10-1-2-13-11(3-10)15-12(7-22-13)9(6-20)5-19(15)16(21)14-4-18-8-23-14/h1-4,8-9,12,15,20H,5-7H2/t9-,12-,15-/m0/s1
InChIKeyBOVGACOAIJBILW-FMSQNYNMSA-N
MW318.30 g/mol
LogP1.63
Rot. Bonds2

About [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone

[(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone (PubChem CID 146120443) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone
PubChem CID146120443
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name[(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnco1)N1C[C@@H](CO)[C@@H]2COc3ccc(F)cc3[C@@H]21
InChIInChI=1S/C16H15FN2O4/c17-10-1-2-13-11(3-10)15-12(7-22-13)9(6-20)5-19(15)16(21)14-4-18-8-23-14/h1-4,8-9,12,15,20H,5-7H2/t9-,12-,15-/m0/s1
InChIKeyBOVGACOAIJBILW-FMSQNYNMSA-N
XLogP1.63
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone?
The IUPAC name of [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone (CID 146120443) is [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone is O=C(c1cnco1)N1C[C@@H](CO)[C@@H]2COc3ccc(F)cc3[C@@H]21.
What is the InChIKey of [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone?
The InChIKey is BOVGACOAIJBILW-FMSQNYNMSA-N. The full InChI is InChI=1S/C16H15FN2O4/c17-10-1-2-13-11(3-10)15-12(7-22-13)9(6-20)5-19(15)16(21)14-4-18-8-23-14/h1-4,8-9,12,15,20H,5-7H2/t9-,12-,15-/m0/s1.
What are the key properties of [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone?
[(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone has a molecular weight of 318.30 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,9bR)-8-fluoro-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 146120443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).