2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone

C25H17F2NO2S — CID 58164792

IUPAC2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1OCC2
InChIInChI=1S/C25H17F2NO2S/c26-20-4-1-5-21(27)18(20)13-22(29)24-12-16-8-10-30-23-7-6-15(11-19(23)25(16)31-24)17-3-2-9-28-14-17/h1-7,9,11-12,14H,8,10,13H2
InChIKeyGFAKCNYXCBZMQM-UHFFFAOYSA-N
MW433.48 g/mol
LogP6.12
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone

2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone (PubChem CID 58164792) has the molecular formula C25H17F2NO2S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone
PubChem CID58164792
Molecular FormulaC25H17F2NO2S
Molecular Weight433.48 g/mol
Exact Mass433.09
IUPAC Name2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1OCC2
InChIInChI=1S/C25H17F2NO2S/c26-20-4-1-5-21(27)18(20)13-22(29)24-12-16-8-10-30-23-7-6-15(11-19(23)25(16)31-24)17-3-2-9-28-14-17/h1-7,9,11-12,14H,8,10,13H2
InChIKeyGFAKCNYXCBZMQM-UHFFFAOYSA-N
XLogP6.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone with MolForge

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Related Compounds

6-(6-Methoxy-3-pyridinyl)-2-thiophen-3-ylchromen-4-one
CID 44202175
8-(5-(isoquinolin-5-yl)thiophen-2-yl)-2-(piperidin-1-yl)-4H-chromen-4-one
CID 44562591
7-(4-fluoro-2-methoxyphenyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56677280
(E)-1-[3-Methoxy-4-(pyridin-2-ylmethoxy)-phenyl]-3-(2-methoxy-5-thiophen-2-yl-phenyl)-propenone
CID 18171890
(E)-1-[3-Methoxy-4-(pyridin-4-ylmethoxy)-phenyl]-3-(2-methoxy-5-thiophen-2-yl-phenyl)-propenone
CID 22025578
(E)-1-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
CID 18171892
6-[6-(Dimethylamino)-3-pyridinyl]-2-thiophen-3-ylchromen-4-one
CID 44202183
7-(6-Methoxy-3-pyridinyl)-2-thiophen-3-ylchromen-4-one
CID 44202193
3-(4-Methoxyphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)propan-1-one
CID 118708375
1-(4-((4-Fluorobenzyl)oxy)phenyl)-2-(2-pyridinylsulfanyl)ethanone
CID 573314
4-[2-(4-Fluorophenyl)-5-(furan-2-yl)thiophen-3-yl]pyridine
CID 118903766
[5-(4-Fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]-(furan-2-yl)methanone
CID 118911854

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone (CID 58164792) is 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone is O=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1OCC2.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone?
The InChIKey is GFAKCNYXCBZMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2NO2S/c26-20-4-1-5-21(27)18(20)13-22(29)24-12-16-8-10-30-23-7-6-15(11-19(23)25(16)31-24)17-3-2-9-28-14-17/h1-7,9,11-12,14H,8,10,13H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone?
2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone has a molecular weight of 433.48 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-(9-pyridin-3-yl-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)ethanone is sourced from PubChem (CID 58164792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).