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

C29H32F2N4O2S — CID 42799233

IUPAC3-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
SMILESCC(C)(C)c1nn(-c2ccc(F)cc2)c2c1C(c1ccccc1F)SCC(=O)N2CC(=O)N1CCCCC1
InChIInChI=1S/C29H32F2N4O2S/c1-29(2,3)27-25-26(21-9-5-6-10-22(21)31)38-18-24(37)34(17-23(36)33-15-7-4-8-16-33)28(25)35(32-27)20-13-11-19(30)12-14-20/h5-6,9-14,26H,4,7-8,15-18H2,1-3H3
InChIKeyTZTVGZATKICTCD-UHFFFAOYSA-N
MW538.66 g/mol
LogP5.63
Rot. Bonds4

About 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

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 (PubChem CID 42799233) has the molecular formula C29H32F2N4O2S and a molecular weight of 538.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID42799233
Molecular FormulaC29H32F2N4O2S
Molecular Weight538.66 g/mol
Exact Mass538.22
IUPAC Name3-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
SMILESCC(C)(C)c1nn(-c2ccc(F)cc2)c2c1C(c1ccccc1F)SCC(=O)N2CC(=O)N1CCCCC1
InChIInChI=1S/C29H32F2N4O2S/c1-29(2,3)27-25-26(21-9-5-6-10-22(21)31)38-18-24(37)34(17-23(36)33-15-7-4-8-16-33)28(25)35(32-27)20-13-11-19(30)12-14-20/h5-6,9-14,26H,4,7-8,15-18H2,1-3H3
InChIKeyTZTVGZATKICTCD-UHFFFAOYSA-N
XLogP5.63
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4R)-3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289212
3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812800
2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93304979
2-[(4R)-3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150632
(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98462418
3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83279704
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)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93289135
(4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93305483
(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93305250
(4S)-3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440698
2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98426428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nn(-c2ccc(F)cc2)c2c1C(c1ccccc1F)SCC(=O)N2CC(=O)N1CCCCC1.
What is the InChIKey of 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?
The InChIKey is TZTVGZATKICTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O2S/c1-29(2,3)27-25-26(21-9-5-6-10-22(21)31)38-18-24(37)34(17-23(36)33-15-7-4-8-16-33)28(25)35(32-27)20-13-11-19(30)12-14-20/h5-6,9-14,26H,4,7-8,15-18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 538.66 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42799233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).