(3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide

C17H17F2N3O4 — CID 128911427

IUPAC(3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide
SMILESCCc1onc(C)c1NC(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1
InChIInChI=1S/C17H17F2N3O4/c1-3-11-14(8(2)21-26-11)20-17(23)22-6-12-13(7-22)25-16-10(19)5-4-9(18)15(16)24-12/h4-5,12-13H,3,6-7H2,1-2H3,(H,20,23)/t12-,13+
InChIKeyZMKPETGUYSDUQR-BETUJISGSA-N
MW365.34 g/mol
LogP2.88
Rot. Bonds2

About (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide

(3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide (PubChem CID 128911427) has the molecular formula C17H17F2N3O4 and a molecular weight of 365.34 g/mol. Its IUPAC name is (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide
PubChem CID128911427
Molecular FormulaC17H17F2N3O4
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name(3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide
SMILESCCc1onc(C)c1NC(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1
InChIInChI=1S/C17H17F2N3O4/c1-3-11-14(8(2)21-26-11)20-17(23)22-6-12-13(7-22)25-16-10(19)5-4-9(18)15(16)24-12/h4-5,12-13H,3,6-7H2,1-2H3,(H,20,23)/t12-,13+
InChIKeyZMKPETGUYSDUQR-BETUJISGSA-N
XLogP2.88
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide (CID 128911427) is (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide is CCc1onc(C)c1NC(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1.
What is the InChIKey of (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide?
The InChIKey is ZMKPETGUYSDUQR-BETUJISGSA-N. The full InChI is InChI=1S/C17H17F2N3O4/c1-3-11-14(8(2)21-26-11)20-17(23)22-6-12-13(7-22)25-16-10(19)5-4-9(18)15(16)24-12/h4-5,12-13H,3,6-7H2,1-2H3,(H,20,23)/t12-,13+.
What are the key properties of (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide?
(3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide has a molecular weight of 365.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 128911427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).