2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one

C22H24FN3O2S — CID 21472020

IUPAC2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
SMILESO=C1CCCc2sc(CCN3CCN(c4coc5cc(F)ccc45)CC3)cc2N1
InChIInChI=1S/C22H24FN3O2S/c23-15-4-5-17-19(14-28-20(17)12-15)26-10-8-25(9-11-26)7-6-16-13-18-21(29-16)2-1-3-22(27)24-18/h4-5,12-14H,1-3,6-11H2,(H,24,27)
InChIKeyQVOMSACTMRBAFZ-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.27
Rot. Bonds4

About 2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one

2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one (PubChem CID 21472020) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
PubChem CID21472020
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
SMILESO=C1CCCc2sc(CCN3CCN(c4coc5cc(F)ccc45)CC3)cc2N1
InChIInChI=1S/C22H24FN3O2S/c23-15-4-5-17-19(14-28-20(17)12-15)26-10-8-25(9-11-26)7-6-16-13-18-21(29-16)2-1-3-22(27)24-18/h4-5,12-14H,1-3,6-11H2,(H,24,27)
InChIKeyQVOMSACTMRBAFZ-UHFFFAOYSA-N
XLogP4.27
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
The IUPAC name of 2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one (CID 21472020) is 2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one.
What is the SMILES notation for 2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
The canonical SMILES for 2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one is O=C1CCCc2sc(CCN3CCN(c4coc5cc(F)ccc45)CC3)cc2N1.
What is the InChIKey of 2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
The InChIKey is QVOMSACTMRBAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c23-15-4-5-17-19(14-28-20(17)12-15)26-10-8-25(9-11-26)7-6-16-13-18-21(29-16)2-1-3-22(27)24-18/h4-5,12-14H,1-3,6-11H2,(H,24,27).
What are the key properties of 2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one has a molecular weight of 413.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one is sourced from PubChem (CID 21472020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).