4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C34H35F2N5O2S — CID 42799105

IUPAC4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCN1CCN(C(=O)CN2C(=O)CSC(c3ccc(F)cc3F)c3c(-c4ccccc4)nn(-c4ccc(C)cc4C)c32)CC1
InChIInChI=1S/C34H35F2N5O2S/c1-4-38-14-16-39(17-15-38)29(42)20-40-30(43)21-44-33(26-12-11-25(35)19-27(26)36)31-32(24-8-6-5-7-9-24)37-41(34(31)40)28-13-10-22(2)18-23(28)3/h5-13,18-19,33H,4,14-17,20-21H2,1-3H3
InChIKeyYYMBZDMKNQYQAC-UHFFFAOYSA-N
MW615.75 g/mol
LogP5.77
Rot. Bonds6

About 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 42799105) has the molecular formula C34H35F2N5O2S and a molecular weight of 615.75 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID42799105
Molecular FormulaC34H35F2N5O2S
Molecular Weight615.75 g/mol
Exact Mass615.25
IUPAC Name4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCN1CCN(C(=O)CN2C(=O)CSC(c3ccc(F)cc3F)c3c(-c4ccccc4)nn(-c4ccc(C)cc4C)c32)CC1
InChIInChI=1S/C34H35F2N5O2S/c1-4-38-14-16-39(17-15-38)29(42)20-40-30(43)21-44-33(26-12-11-25(35)19-27(26)36)31-32(24-8-6-5-7-9-24)37-41(34(31)40)28-13-10-22(2)18-23(28)3/h5-13,18-19,33H,4,14-17,20-21H2,1-3H3
InChIKeyYYMBZDMKNQYQAC-UHFFFAOYSA-N
XLogP5.77
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

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Related Compounds

(4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98407284
2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150857
8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799121
8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83272248
2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812330
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 99674053
(4R)-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98409994
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98438651
(4R)-1-(2-methylphenyl)-4-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424815
2-[1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46135993
1-(2-chlorophenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813796
2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98408162

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 42799105) is 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CCN1CCN(C(=O)CN2C(=O)CSC(c3ccc(F)cc3F)c3c(-c4ccccc4)nn(-c4ccc(C)cc4C)c32)CC1.
What is the InChIKey of 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is YYMBZDMKNQYQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O2S/c1-4-38-14-16-39(17-15-38)29(42)20-40-30(43)21-44-33(26-12-11-25(35)19-27(26)36)31-32(24-8-6-5-7-9-24)37-41(34(31)40)28-13-10-22(2)18-23(28)3/h5-13,18-19,33H,4,14-17,20-21H2,1-3H3.
What are the key properties of 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 615.75 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 42799105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).