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

C32H31FN4O3S — CID 42799073

IUPAC1-(4-fluorophenyl)-4-(2-methoxyphenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccccc1C1SCC(=O)N(CC(=O)N2CCCCC2)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1
InChIInChI=1S/C32H31FN4O3S/c1-40-26-13-7-6-12-25(26)31-29-30(22-10-4-2-5-11-22)34-37(24-16-14-23(33)15-17-24)32(29)36(28(39)21-41-31)20-27(38)35-18-8-3-9-19-35/h2,4-7,10-17,31H,3,8-9,18-21H2,1H3
InChIKeyJGTPDIFVWASZCY-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.87
Rot. Bonds6

About 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

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 (PubChem CID 42799073) has the molecular formula C32H31FN4O3S and a molecular weight of 570.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(2-methoxyphenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID42799073
Molecular FormulaC32H31FN4O3S
Molecular Weight570.69 g/mol
Exact Mass570.21
IUPAC Name1-(4-fluorophenyl)-4-(2-methoxyphenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccccc1C1SCC(=O)N(CC(=O)N2CCCCC2)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1
InChIInChI=1S/C32H31FN4O3S/c1-40-26-13-7-6-12-25(26)31-29-30(22-10-4-2-5-11-22)34-37(24-16-14-23(33)15-17-24)32(29)36(28(39)21-41-31)20-27(38)35-18-8-3-9-19-35/h2,4-7,10-17,31H,3,8-9,18-21H2,1H3
InChIKeyJGTPDIFVWASZCY-UHFFFAOYSA-N
XLogP5.87
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83275474
4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813940
2-[(4R)-1-(4-fluorophenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98424373
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
(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98413016
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
3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799233
N-[(2R)-butan-2-yl]-2-[(4S)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377070
2-[4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42812726
2-[4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 46136838
2-[1-(2,3-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1C1SCC(=O)N(CC(=O)N2CCCCC2)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is JGTPDIFVWASZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O3S/c1-40-26-13-7-6-12-25(26)31-29-30(22-10-4-2-5-11-22)34-37(24-16-14-23(33)15-17-24)32(29)36(28(39)21-41-31)20-27(38)35-18-8-3-9-19-35/h2,4-7,10-17,31H,3,8-9,18-21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 570.69 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42799073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).