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

C21H22FN5O5 — CID 67969918

IUPAC(3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C(C(O)CO)N1CC=C(c2cc3c(cc2F)N2C(=O)O[C@@H](Cn4ccnn4)[C@@H]2C3)CC1
InChIInChI=1S/C21H22FN5O5/c22-15-9-16-13(7-14(15)12-1-4-25(5-2-12)20(30)18(29)11-28)8-17-19(32-21(31)27(16)17)10-26-6-3-23-24-26/h1,3,6-7,9,17-19,28-29H,2,4-5,8,10-11H2/t17-,18?,19-/m0/s1
InChIKeyZGQTTZYMYLTUST-JVUMBYKBSA-N
MW443.44 g/mol
LogP0.34
Rot. Bonds5

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

(3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67969918) has the molecular formula C21H22FN5O5 and a molecular weight of 443.44 g/mol. Its IUPAC name is (3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67969918
Molecular FormulaC21H22FN5O5
Molecular Weight443.44 g/mol
Exact Mass443.16
IUPAC Name(3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C(C(O)CO)N1CC=C(c2cc3c(cc2F)N2C(=O)O[C@@H](Cn4ccnn4)[C@@H]2C3)CC1
InChIInChI=1S/C21H22FN5O5/c22-15-9-16-13(7-14(15)12-1-4-25(5-2-12)20(30)18(29)11-28)8-17-19(32-21(31)27(16)17)10-26-6-3-23-24-26/h1,3,6-7,9,17-19,28-29H,2,4-5,8,10-11H2/t17-,18?,19-/m0/s1
InChIKeyZGQTTZYMYLTUST-JVUMBYKBSA-N
XLogP0.34
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-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)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67969918) is (3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-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-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C(C(O)CO)N1CC=C(c2cc3c(cc2F)N2C(=O)O[C@@H](Cn4ccnn4)[C@@H]2C3)CC1.
What is the InChIKey of (3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is ZGQTTZYMYLTUST-JVUMBYKBSA-N. The full InChI is InChI=1S/C21H22FN5O5/c22-15-9-16-13(7-14(15)12-1-4-25(5-2-12)20(30)18(29)11-28)8-17-19(32-21(31)27(16)17)10-26-6-3-23-24-26/h1,3,6-7,9,17-19,28-29H,2,4-5,8,10-11H2/t17-,18?,19-/m0/s1.
What are the key properties of (3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 443.44 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67969918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).