2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C10H9F2NO4S — CID 175961713

IUPAC2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESNC(=O)c1cc(F)c2c(c1)S(=O)(=O)C(F)COC2
InChIInChI=1S/C10H9F2NO4S/c11-7-1-5(10(13)14)2-8-6(7)3-17-4-9(12)18(8,15)16/h1-2,9H,3-4H2,(H2,13,14)
InChIKeyHGNFXNHYCOKUTQ-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.52
Rot. Bonds1

About 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 175961713) has the molecular formula C10H9F2NO4S and a molecular weight of 277.25 g/mol. Its IUPAC name is 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID175961713
Molecular FormulaC10H9F2NO4S
Molecular Weight277.25 g/mol
Exact Mass277.02
IUPAC Name2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESNC(=O)c1cc(F)c2c(c1)S(=O)(=O)C(F)COC2
InChIInChI=1S/C10H9F2NO4S/c11-7-1-5(10(13)14)2-8-6(7)3-17-4-9(12)18(8,15)16/h1-2,9H,3-4H2,(H2,13,14)
InChIKeyHGNFXNHYCOKUTQ-UHFFFAOYSA-N
XLogP0.52
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 175961713) is 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is NC(=O)c1cc(F)c2c(c1)S(=O)(=O)C(F)COC2.
What is the InChIKey of 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is HGNFXNHYCOKUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4S/c11-7-1-5(10(13)14)2-8-6(7)3-17-4-9(12)18(8,15)16/h1-2,9H,3-4H2,(H2,13,14).
What are the key properties of 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 277.25 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 175961713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).