4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H20FN3O3S — CID 135893253

IUPAC4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCOc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C21H20FN3O3S/c1-3-28-17-10-13(4-9-16(17)26)20-19-12(2)24-25(15-7-5-14(22)6-8-15)21(19)23-18(27)11-29-20/h4-10,20,26H,3,11H2,1-2H3,(H,23,27)
InChIKeyLKFPUUOIPAPAPN-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.20
Rot. Bonds4

About 4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135893253) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135893253
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCOc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C21H20FN3O3S/c1-3-28-17-10-13(4-9-16(17)26)20-19-12(2)24-25(15-7-5-14(22)6-8-15)21(19)23-18(27)11-29-20/h4-10,20,26H,3,11H2,1-2H3,(H,23,27)
InChIKeyLKFPUUOIPAPAPN-UHFFFAOYSA-N
XLogP4.20
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871533
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823613
(4R)-1-(4-fluorophenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136698956
(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807351
(4S)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807350
(4S)-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807406
4-(4-ethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823589
(4S)-1-(3-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910210
(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807402
(4R)-4-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807561
1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893263
4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823635

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135893253) is 4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCOc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LKFPUUOIPAPAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-3-28-17-10-13(4-9-16(17)26)20-19-12(2)24-25(15-7-5-14(22)6-8-15)21(19)23-18(27)11-29-20/h4-10,20,26H,3,11H2,1-2H3,(H,23,27).
What are the key properties of 4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 413.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135893253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).