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

C20H22FNO2S — CID 3068907

IUPAC4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine
SMILESCOc1ccc2c(c1)C(C1CCN(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
InChIKeyIOGCXLMTOYRHSM-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.76
Rot. Bonds2

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

4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine (PubChem CID 3068907) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine.

Molecular Properties

Compound Name4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine
PubChem CID3068907
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine
SMILESCOc1ccc2c(c1)C(C1CCN(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
InChIKeyIOGCXLMTOYRHSM-UHFFFAOYSA-N
XLogP4.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine?
The IUPAC name of 4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine (CID 3068907) is 4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine.
What is the SMILES notation for 4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine?
The canonical SMILES for 4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine is COc1ccc2c(c1)C(C1CCN(C)CC1)Oc1ccc(F)cc1S2.
What is the InChIKey of 4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine?
The InChIKey is IOGCXLMTOYRHSM-UHFFFAOYSA-N. 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.
What are the key properties of 4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine?
4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine has a molecular weight of 359.47 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine is sourced from PubChem (CID 3068907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).