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

C33H33FN4O3S — CID 83273196

IUPAC1-(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
SMILESCOc1ccccc1C1SCC(=O)N(CC(=O)N2CCC(C)CC2)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1
InChIInChI=1S/C33H33FN4O3S/c1-22-16-18-36(19-17-22)28(39)20-37-29(40)21-42-32(26-10-6-7-11-27(26)41-2)30-31(23-8-4-3-5-9-23)35-38(33(30)37)25-14-12-24(34)13-15-25/h3-15,22,32H,16-21H2,1-2H3
InChIKeyTYNHHNDBNZAUFO-UHFFFAOYSA-N
MW584.72 g/mol
LogP6.11
Rot. Bonds6

About 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

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 (PubChem CID 83273196) has the molecular formula C33H33FN4O3S and a molecular weight of 584.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID83273196
Molecular FormulaC33H33FN4O3S
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC Name1-(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
SMILESCOc1ccccc1C1SCC(=O)N(CC(=O)N2CCC(C)CC2)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1
InChIInChI=1S/C33H33FN4O3S/c1-22-16-18-36(19-17-22)28(39)20-37-29(40)21-42-32(26-10-6-7-11-27(26)41-2)30-31(23-8-4-3-5-9-23)35-38(33(30)37)25-14-12-24(34)13-15-25/h3-15,22,32H,16-21H2,1-2H3
InChIKeyTYNHHNDBNZAUFO-UHFFFAOYSA-N
XLogP6.11
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
1-(2-chlorophenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83273183
(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98342356
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
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
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-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1C1SCC(=O)N(CC(=O)N2CCC(C)CC2)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is TYNHHNDBNZAUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O3S/c1-22-16-18-36(19-17-22)28(39)20-37-29(40)21-42-32(26-10-6-7-11-27(26)41-2)30-31(23-8-4-3-5-9-23)35-38(33(30)37)25-14-12-24(34)13-15-25/h3-15,22,32H,16-21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 584.72 g/mol, XLogP of 6.11, 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-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 83273196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).