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

C23H20FN5O4 — CID 67987138

IUPAC(3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-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=NOC(CO)C5)c(F)c4)ccc3N12
InChIInChI=1S/C23H20FN5O4/c24-18-8-14(1-3-17(18)19-10-16(12-30)33-26-19)13-2-4-20-15(7-13)9-21-22(32-23(31)29(20)21)11-28-6-5-25-27-28/h1-8,16,21-22,30H,9-12H2/t16?,21-,22-/m0/s1
InChIKeyYOPBPPIETMBOPI-LALCZMHNSA-N
MW449.44 g/mol
LogP2.52
Rot. Bonds5

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

(3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67987138) has the molecular formula C23H20FN5O4 and a molecular weight of 449.44 g/mol. Its IUPAC name is (3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67987138
Molecular FormulaC23H20FN5O4
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name(3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-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=NOC(CO)C5)c(F)c4)ccc3N12
InChIInChI=1S/C23H20FN5O4/c24-18-8-14(1-3-17(18)19-10-16(12-30)33-26-19)13-2-4-20-15(7-13)9-21-22(32-23(31)29(20)21)11-28-6-5-25-27-28/h1-8,16,21-22,30H,9-12H2/t16?,21-,22-/m0/s1
InChIKeyYOPBPPIETMBOPI-LALCZMHNSA-N
XLogP2.52
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(5R)-3-{2,3'-Difluoro-4'-[5-(hydroxymethyl)-4,5-dihydroisoxazol-3-yl]-1,1'-biphenyl-4-yl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 9911843
(5R)-3-[4'-(4,5-dihydroisoxazol-3-yl)-2-fluoro-1,1'-biphenyl-4-yl]-5-[(4-methyl-1H-1,2,3-triazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 9979575
(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 10073928
(5R)-3-[4'-(4,5-dihydroisoxazol-3-yl)-2-fluoro-1,1'-biphenyl-4-yl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10386676
(5R)-3-{4'-[5,5-Bis(hydroxymethyl)-4,5-dihydroisoxazol-3-yl]-2,2'-difluoro-1,1'-biphenyl-4-yl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10435466
(5R)-3-{4'-(5,5-bis(Hydroxymethyl)-4,5-dihydroisoxazol-3-yl]-2-fluoro-1,1'-biphenyl-4-yl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 11754323
(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 58653793
[(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
(5R)-3-{2-Fluoro-4'-[5-(hydroxymethyl)-4,5-dihydroisoxazol-3-yl]-1,1'-biphenyl-4-yl}-5-[(4-methyl-1H-1,2,3-triazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 59350551
(5R)-3-[3-fluoro-4-[2-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59749414
(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59749416
(5R)-3-[3-fluoro-4-[2-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 59749442

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67987138) is (3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-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)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-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=NOC(CO)C5)c(F)c4)ccc3N12.
What is the InChIKey of (3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is YOPBPPIETMBOPI-LALCZMHNSA-N. The full InChI is InChI=1S/C23H20FN5O4/c24-18-8-14(1-3-17(18)19-10-16(12-30)33-26-19)13-2-4-20-15(7-13)9-21-22(32-23(31)29(20)21)11-28-6-5-25-27-28/h1-8,16,21-22,30H,9-12H2/t16?,21-,22-/m0/s1.
What are the key properties of (3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 449.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67987138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).