7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine

C17H16FNO3S — CID 139502499

IUPAC7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine
SMILESCc1cc2c(cc1F)OCC(Cc1cc3c(cn1)OCCS3)O2
InChIInChI=1S/C17H16FNO3S/c1-10-4-15-14(7-13(10)18)21-9-12(22-15)5-11-6-17-16(8-19-11)20-2-3-23-17/h4,6-8,12H,2-3,5,9H2,1H3
InChIKeyYCDHNNQWIIQFGI-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.40
Rot. Bonds2

About 7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine

7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine (PubChem CID 139502499) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is 7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine.

Molecular Properties

Compound Name7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine
PubChem CID139502499
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine
SMILESCc1cc2c(cc1F)OCC(Cc1cc3c(cn1)OCCS3)O2
InChIInChI=1S/C17H16FNO3S/c1-10-4-15-14(7-13(10)18)21-9-12(22-15)5-11-6-17-16(8-19-11)20-2-3-23-17/h4,6-8,12H,2-3,5,9H2,1H3
InChIKeyYCDHNNQWIIQFGI-UHFFFAOYSA-N
XLogP3.40
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine?
The IUPAC name of 7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine (CID 139502499) is 7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine.
What is the SMILES notation for 7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine?
The canonical SMILES for 7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine is Cc1cc2c(cc1F)OCC(Cc1cc3c(cn1)OCCS3)O2.
What is the InChIKey of 7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine?
The InChIKey is YCDHNNQWIIQFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-10-4-15-14(7-13(10)18)21-9-12(22-15)5-11-6-17-16(8-19-11)20-2-3-23-17/h4,6-8,12H,2-3,5,9H2,1H3.
What are the key properties of 7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine?
7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine has a molecular weight of 333.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-fluoro-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine is sourced from PubChem (CID 139502499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).