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

C20H18FN3O5 — CID 145470921

IUPAC(3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1OC(CO)[C@@H]2Cc3cc(-c4ccc(C5=NOC(CO)C5)nc4)c(F)cc3N12
InChIInChI=1S/C20H18FN3O5/c21-14-6-17-11(4-18-19(9-26)28-20(27)24(17)18)3-13(14)10-1-2-15(22-7-10)16-5-12(8-25)29-23-16/h1-3,6-7,12,18-19,25-26H,4-5,8-9H2/t12?,18-,19?/m0/s1
InChIKeyWFJDSZICKWABLZ-BALUQIDSSA-N
MW399.38 g/mol
LogP1.62
Rot. Bonds4

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

(3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 145470921) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is (3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID145470921
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name(3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1OC(CO)[C@@H]2Cc3cc(-c4ccc(C5=NOC(CO)C5)nc4)c(F)cc3N12
InChIInChI=1S/C20H18FN3O5/c21-14-6-17-11(4-18-19(9-26)28-20(27)24(17)18)3-13(14)10-1-2-15(22-7-10)16-5-12(8-25)29-23-16/h1-3,6-7,12,18-19,25-26H,4-5,8-9H2/t12?,18-,19?/m0/s1
InChIKeyWFJDSZICKWABLZ-BALUQIDSSA-N
XLogP1.62
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969847
N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 67969963
(3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 89241465
N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
CID 158844521
(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 163769132
(3aS)-6-[6-[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 89241328
7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91049289
N-[[(3aS)-6-[6-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 89241339
(3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 71064427
[(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
CID 59243331
(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969850
6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90689538

Frequently Asked Questions

What is the IUPAC name of (3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 145470921) is (3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1OC(CO)[C@@H]2Cc3cc(-c4ccc(C5=NOC(CO)C5)nc4)c(F)cc3N12.
What is the InChIKey of (3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is WFJDSZICKWABLZ-BALUQIDSSA-N. The full InChI is InChI=1S/C20H18FN3O5/c21-14-6-17-11(4-18-19(9-26)28-20(27)24(17)18)3-13(14)10-1-2-15(22-7-10)16-5-12(8-25)29-23-16/h1-3,6-7,12,18-19,25-26H,4-5,8-9H2/t12?,18-,19?/m0/s1.
What are the key properties of (3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 399.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 145470921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).