[(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid

C20H22FN3O6 — CID 67969939

IUPAC[(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
SMILESCN(C[C@@H]1OC(=O)N2c3cc(F)c(C4=CCN(C(=O)CO)CC4)cc3C[C@@H]12)C(=O)O
InChIInChI=1S/C20H22FN3O6/c1-22(19(27)28)9-17-16-7-12-6-13(11-2-4-23(5-3-11)18(26)10-25)14(21)8-15(12)24(16)20(29)30-17/h2,6,8,16-17,25H,3-5,7,9-10H2,1H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyFBFUHEMUXZCSGQ-IRXDYDNUSA-N
MW419.41 g/mol
LogP1.29
Rot. Bonds4

About [(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid

[(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid (PubChem CID 67969939) has the molecular formula C20H22FN3O6 and a molecular weight of 419.41 g/mol. Its IUPAC name is [(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
PubChem CID67969939
Molecular FormulaC20H22FN3O6
Molecular Weight419.41 g/mol
Exact Mass419.15
IUPAC Name[(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
SMILESCN(C[C@@H]1OC(=O)N2c3cc(F)c(C4=CCN(C(=O)CO)CC4)cc3C[C@@H]12)C(=O)O
InChIInChI=1S/C20H22FN3O6/c1-22(19(27)28)9-17-16-7-12-6-13(11-2-4-23(5-3-11)18(26)10-25)14(21)8-15(12)24(16)20(29)30-17/h2,6,8,16-17,25H,3-5,7,9-10H2,1H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyFBFUHEMUXZCSGQ-IRXDYDNUSA-N
XLogP1.29
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,3aS)-7-fluoro-6-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
CID 88536517
(3R,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide
CID 67970110
[(3S,3aS)-7-fluoro-6-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methylcarbamic acid
CID 87689845
methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 69090264
N-[[(3S)-7-fluoro-6-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25063999
[(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
CID 67970095
4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 89241340
[(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
CID 67969587
N-[[(2R)-4-[3-fluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 22949497
(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-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90886772
N-[[(3S,3aS)-6-[4-[(cyanomethylamino)methyl]phenyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 88543453

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid (CID 67969939) is [(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid is CN(C[C@@H]1OC(=O)N2c3cc(F)c(C4=CCN(C(=O)CO)CC4)cc3C[C@@H]12)C(=O)O.
What is the InChIKey of [(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The InChIKey is FBFUHEMUXZCSGQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H22FN3O6/c1-22(19(27)28)9-17-16-7-12-6-13(11-2-4-23(5-3-11)18(26)10-25)14(21)8-15(12)24(16)20(29)30-17/h2,6,8,16-17,25H,3-5,7,9-10H2,1H3,(H,27,28)/t16-,17-/m0/s1.
What are the key properties of [(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
[(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid has a molecular weight of 419.41 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 67969939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).