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

C33H31F2N5O4S — CID 83272248

IUPAC8-[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
SMILESCOc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCN(C(C)=O)CC2)C(=O)CSC3c2ccc(F)cc2F)cc1
InChIInChI=1S/C33H31F2N5O4S/c1-21(41)37-14-16-38(17-15-37)28(42)19-39-29(43)20-45-32(26-13-8-23(34)18-27(26)35)30-31(22-6-4-3-5-7-22)36-40(33(30)39)24-9-11-25(44-2)12-10-24/h3-13,18,32H,14-17,19-20H2,1-2H3
InChIKeySPCCYAFBSZFNAL-UHFFFAOYSA-N
MW631.71 g/mol
LogP4.69
Rot. Bonds6

About 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

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 (PubChem CID 83272248) has the molecular formula C33H31F2N5O4S and a molecular weight of 631.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID83272248
Molecular FormulaC33H31F2N5O4S
Molecular Weight631.71 g/mol
Exact Mass631.21
IUPAC Name8-[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
SMILESCOc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCN(C(C)=O)CC2)C(=O)CSC3c2ccc(F)cc2F)cc1
InChIInChI=1S/C33H31F2N5O4S/c1-21(41)37-14-16-38(17-15-37)28(42)19-39-29(43)20-45-32(26-13-8-23(34)18-27(26)35)30-31(22-6-4-3-5-7-22)36-40(33(30)39)24-9-11-25(44-2)12-10-24/h3-13,18,32H,14-17,19-20H2,1-2H3
InChIKeySPCCYAFBSZFNAL-UHFFFAOYSA-N
XLogP4.69
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.71
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812925
8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83272236
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98441828
8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812932
1-(4-fluorophenyl)-4-(2-methoxyphenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799073
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 99676395
1-(4-fluorophenyl)-4-(2-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83273196
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
(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)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424841
2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46135964
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 99676373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCN(C(C)=O)CC2)C(=O)CSC3c2ccc(F)cc2F)cc1.
What is the InChIKey of 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?
The InChIKey is SPCCYAFBSZFNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O4S/c1-21(41)37-14-16-38(17-15-37)28(42)19-39-29(43)20-45-32(26-13-8-23(34)18-27(26)35)30-31(22-6-4-3-5-7-22)36-40(33(30)39)24-9-11-25(44-2)12-10-24/h3-13,18,32H,14-17,19-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 631.71 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 83272248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).