(3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C16H17FN2O3 — CID 67987022

IUPAC(3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2Cc3cc(N4C=CCCC4)c(F)cc3N12
InChIInChI=1S/C16H17FN2O3/c17-11-8-12-10(6-13(11)18-4-2-1-3-5-18)7-14-15(9-20)22-16(21)19(12)14/h2,4,6,8,14-15,20H,1,3,5,7,9H2/t14-,15-/m0/s1
InChIKeyUHQFUKXYOBXPRO-GJZGRUSLSA-N
MW304.32 g/mol
LogP2.18
Rot. Bonds2

About (3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67987022) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is (3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67987022
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name(3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2Cc3cc(N4C=CCCC4)c(F)cc3N12
InChIInChI=1S/C16H17FN2O3/c17-11-8-12-10(6-13(11)18-4-2-1-3-5-18)7-14-15(9-20)22-16(21)19(12)14/h2,4,6,8,14-15,20H,1,3,5,7,9H2/t14-,15-/m0/s1
InChIKeyUHQFUKXYOBXPRO-GJZGRUSLSA-N
XLogP2.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67987022) is (3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1O[C@@H](CO)[C@@H]2Cc3cc(N4C=CCCC4)c(F)cc3N12.
What is the InChIKey of (3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is UHQFUKXYOBXPRO-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H17FN2O3/c17-11-8-12-10(6-13(11)18-4-2-1-3-5-18)7-14-15(9-20)22-16(21)19(12)14/h2,4,6,8,14-15,20H,1,3,5,7,9H2/t14-,15-/m0/s1.
What are the key properties of (3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 304.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67987022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).