(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C22H19FN6O4 — CID 67969653

IUPAC(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](Cn2ccnn2)[C@@H]2Cc3cc(-c4ccc(C5=NO[C@H](CO)C5)nc4)c(F)cc3N12
InChIInChI=1S/C22H19FN6O4/c23-16-8-19-13(6-20-21(32-22(31)29(19)20)10-28-4-3-25-27-28)5-15(16)12-1-2-17(24-9-12)18-7-14(11-30)33-26-18/h1-5,8-9,14,20-21,30H,6-7,10-11H2/t14-,20-,21-/m0/s1
InChIKeyQWMDMMNOHICAMZ-WVFSVQOHSA-N
MW450.43 g/mol
LogP1.91
Rot. Bonds5

About (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67969653) has the molecular formula C22H19FN6O4 and a molecular weight of 450.43 g/mol. Its IUPAC name is (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67969653
Molecular FormulaC22H19FN6O4
Molecular Weight450.43 g/mol
Exact Mass450.15
IUPAC Name(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](Cn2ccnn2)[C@@H]2Cc3cc(-c4ccc(C5=NO[C@H](CO)C5)nc4)c(F)cc3N12
InChIInChI=1S/C22H19FN6O4/c23-16-8-19-13(6-20-21(32-22(31)29(19)20)10-28-4-3-25-27-28)5-15(16)12-1-2-17(24-9-12)18-7-14(11-30)33-26-18/h1-5,8-9,14,20-21,30H,6-7,10-11H2/t14-,20-,21-/m0/s1
InChIKeyQWMDMMNOHICAMZ-WVFSVQOHSA-N
XLogP1.91
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67969653) is (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1O[C@@H](Cn2ccnn2)[C@@H]2Cc3cc(-c4ccc(C5=NO[C@H](CO)C5)nc4)c(F)cc3N12.
What is the InChIKey of (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is QWMDMMNOHICAMZ-WVFSVQOHSA-N. The full InChI is InChI=1S/C22H19FN6O4/c23-16-8-19-13(6-20-21(32-22(31)29(19)20)10-28-4-3-25-27-28)5-15(16)12-1-2-17(24-9-12)18-7-14(11-30)33-26-18/h1-5,8-9,14,20-21,30H,6-7,10-11H2/t14-,20-,21-/m0/s1.
What are the key properties of (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 450.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67969653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).