2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide

C23H17F2N3O2S — CID 126962391

IUPAC2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
SMILESCNC(=O)c1ccc2c(c1)OCCc1cc(-c3ccnn3-c3ccc(F)cc3F)sc1-2
InChIInChI=1S/C23H17F2N3O2S/c1-26-23(29)14-2-4-16-20(10-14)30-9-7-13-11-21(31-22(13)16)19-6-8-27-28(19)18-5-3-15(24)12-17(18)25/h2-6,8,10-12H,7,9H2,1H3,(H,26,29)
InChIKeyYPHMUNZTHAUROX-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.84
Rot. Bonds3

About 2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide

2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide (PubChem CID 126962391) has the molecular formula C23H17F2N3O2S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
PubChem CID126962391
Molecular FormulaC23H17F2N3O2S
Molecular Weight437.47 g/mol
Exact Mass437.10
IUPAC Name2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
SMILESCNC(=O)c1ccc2c(c1)OCCc1cc(-c3ccnn3-c3ccc(F)cc3F)sc1-2
InChIInChI=1S/C23H17F2N3O2S/c1-26-23(29)14-2-4-16-20(10-14)30-9-7-13-11-21(31-22(13)16)19-6-8-27-28(19)18-5-3-15(24)12-17(18)25/h2-6,8,10-12H,7,9H2,1H3,(H,26,29)
InChIKeyYPHMUNZTHAUROX-UHFFFAOYSA-N
XLogP4.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
The IUPAC name of 2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide (CID 126962391) is 2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide is CNC(=O)c1ccc2c(c1)OCCc1cc(-c3ccnn3-c3ccc(F)cc3F)sc1-2.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
The InChIKey is YPHMUNZTHAUROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S/c1-26-23(29)14-2-4-16-20(10-14)30-9-7-13-11-21(31-22(13)16)19-6-8-27-28(19)18-5-3-15(24)12-17(18)25/h2-6,8,10-12H,7,9H2,1H3,(H,26,29).
What are the key properties of 2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide has a molecular weight of 437.47 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide is sourced from PubChem (CID 126962391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).