2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

C30H35FN4O4S — CID 42813937

IUPAC2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)c1nn(C(C)(C)C)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H35FN4O4S/c1-29(2,3)27-25-26(19-9-12-21-22(13-19)39-17-38-21)40-16-24(37)34(28(25)35(33-27)30(4,5)6)15-23(36)32-14-18-7-10-20(31)11-8-18/h7-13,26H,14-17H2,1-6H3,(H,32,36)
InChIKeyRGXFMEAFPMYCEJ-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.29
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 42813937) has the molecular formula C30H35FN4O4S and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID42813937
Molecular FormulaC30H35FN4O4S
Molecular Weight566.70 g/mol
Exact Mass566.24
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)c1nn(C(C)(C)C)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H35FN4O4S/c1-29(2,3)27-25-26(19-9-12-21-22(13-19)39-17-38-21)40-16-24(37)34(28(25)35(33-27)30(4,5)6)15-23(36)32-14-18-7-10-20(31)11-8-18/h7-13,26H,14-17H2,1-6H3,(H,32,36)
InChIKeyRGXFMEAFPMYCEJ-UHFFFAOYSA-N
XLogP5.29
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 93305549
2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98405724
(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
2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 99683493
2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98418889
2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98409969
2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 98426184
2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42812562
2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98418935
2-[(4R)-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 98426427
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
4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813862

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 42813937) is 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC(C)(C)c1nn(C(C)(C)C)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is RGXFMEAFPMYCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4S/c1-29(2,3)27-25-26(19-9-12-21-22(13-19)39-17-38-21)40-16-24(37)34(28(25)35(33-27)30(4,5)6)15-23(36)32-14-18-7-10-20(31)11-8-18/h7-13,26H,14-17H2,1-6H3,(H,32,36).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 566.70 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 42813937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).