4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium

C20H23FNO2S+ — CID 6961319

IUPAC4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium
SMILESCOc1ccc2c(c1)[C@@H](C1CC[NH+](C)CC1)Oc1ccc(F)cc1S2
InChIInChI=1S/C20H22FNO2S/c1-22-9-7-13(8-10-22)20-16-12-15(23-2)4-6-18(16)25-19-11-14(21)3-5-17(19)24-20/h3-6,11-13,20H,7-10H2,1-2H3/p+1/t20-/m1/s1
InChIKeyIOGCXLMTOYRHSM-HXUWFJFHSA-O
MW360.47 g/mol
LogP3.34
Rot. Bonds2

About 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium

4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium (PubChem CID 6961319) has the molecular formula C20H23FNO2S+ and a molecular weight of 360.47 g/mol. Its IUPAC name is 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium
PubChem CID6961319
Molecular FormulaC20H23FNO2S+
Molecular Weight360.47 g/mol
Exact Mass360.14
IUPAC Name4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium
SMILESCOc1ccc2c(c1)[C@@H](C1CC[NH+](C)CC1)Oc1ccc(F)cc1S2
InChIInChI=1S/C20H22FNO2S/c1-22-9-7-13(8-10-22)20-16-12-15(23-2)4-6-18(16)25-19-11-14(21)3-5-17(19)24-20/h3-6,11-13,20H,7-10H2,1-2H3/p+1/t20-/m1/s1
InChIKeyIOGCXLMTOYRHSM-HXUWFJFHSA-O
XLogP3.34
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium?
The IUPAC name of 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium (CID 6961319) is 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium.
What is the SMILES notation for 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium?
The canonical SMILES for 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium is COc1ccc2c(c1)[C@@H](C1CC[NH+](C)CC1)Oc1ccc(F)cc1S2.
What is the InChIKey of 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium?
The InChIKey is IOGCXLMTOYRHSM-HXUWFJFHSA-O. The full InChI is InChI=1S/C20H22FNO2S/c1-22-9-7-13(8-10-22)20-16-12-15(23-2)4-6-18(16)25-19-11-14(21)3-5-17(19)24-20/h3-6,11-13,20H,7-10H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium?
4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium has a molecular weight of 360.47 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidin-1-ium is sourced from PubChem (CID 6961319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).