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

C21H17FN6O4 — CID 67987112

IUPAC(3S,3aS)-7-fluoro-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1OCCN1c1ccc(-c2cc3c(cc2F)N2C(=O)O[C@@H](Cn4ccnn4)[C@@H]2C3)cn1
InChIInChI=1S/C21H17FN6O4/c22-15-9-16-13(8-17-18(32-21(30)28(16)17)11-26-4-3-24-25-26)7-14(15)12-1-2-19(23-10-12)27-5-6-31-20(27)29/h1-4,7,9-10,17-18H,5-6,8,11H2/t17-,18-/m0/s1
InChIKeyJFZDTORTZULLLG-ROUUACIJSA-N
MW436.40 g/mol
LogP2.39
Rot. Bonds4

About (3S,3aS)-7-fluoro-6-[6-(2-oxo-1,3-oxazolidin-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-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67987112) has the molecular formula C21H17FN6O4 and a molecular weight of 436.40 g/mol. Its IUPAC name is (3S,3aS)-7-fluoro-6-[6-(2-oxo-1,3-oxazolidin-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-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67987112
Molecular FormulaC21H17FN6O4
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name(3S,3aS)-7-fluoro-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1OCCN1c1ccc(-c2cc3c(cc2F)N2C(=O)O[C@@H](Cn4ccnn4)[C@@H]2C3)cn1
InChIInChI=1S/C21H17FN6O4/c22-15-9-16-13(8-17-18(32-21(30)28(16)17)11-26-4-3-24-25-26)7-14(15)12-1-2-19(23-10-12)27-5-6-31-20(27)29/h1-4,7,9-10,17-18H,5-6,8,11H2/t17-,18-/m0/s1
InChIKeyJFZDTORTZULLLG-ROUUACIJSA-N
XLogP2.39
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S,3aS)-7-fluoro-6-[6-(2-oxo-1,3-oxazolidin-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-(2-oxo-1,3-oxazolidin-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-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67987112) is (3S,3aS)-7-fluoro-6-[6-(2-oxo-1,3-oxazolidin-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-(2-oxo-1,3-oxazolidin-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-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1OCCN1c1ccc(-c2cc3c(cc2F)N2C(=O)O[C@@H](Cn4ccnn4)[C@@H]2C3)cn1.
What is the InChIKey of (3S,3aS)-7-fluoro-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is JFZDTORTZULLLG-ROUUACIJSA-N. The full InChI is InChI=1S/C21H17FN6O4/c22-15-9-16-13(8-17-18(32-21(30)28(16)17)11-26-4-3-24-25-26)7-14(15)12-1-2-19(23-10-12)27-5-6-31-20(27)29/h1-4,7,9-10,17-18H,5-6,8,11H2/t17-,18-/m0/s1.
What are the key properties of (3S,3aS)-7-fluoro-6-[6-(2-oxo-1,3-oxazolidin-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-(2-oxo-1,3-oxazolidin-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 436.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-7-fluoro-6-[6-(2-oxo-1,3-oxazolidin-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 67987112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).