(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

C30H35FN4O2S — CID 93305250

IUPAC(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
SMILESCc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CS[C@@H]3c2cccc(F)c2)c(C)c1
InChIInChI=1S/C30H35FN4O2S/c1-19-11-12-23(20(2)15-19)35-29-26(28(32-35)30(3,4)5)27(21-9-8-10-22(31)16-21)38-18-25(37)34(29)17-24(36)33-13-6-7-14-33/h8-12,15-16,27H,6-7,13-14,17-18H2,1-5H3/t27-/m1/s1
InChIKeyUGTKJADEAIGFSA-HHHXNRCGSA-N
MW534.70 g/mol
LogP5.72
Rot. Bonds4

About (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

(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 (PubChem CID 93305250) has the molecular formula C30H35FN4O2S and a molecular weight of 534.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93305250
Molecular FormulaC30H35FN4O2S
Molecular Weight534.70 g/mol
Exact Mass534.25
IUPAC Name(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
SMILESCc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CS[C@@H]3c2cccc(F)c2)c(C)c1
InChIInChI=1S/C30H35FN4O2S/c1-19-11-12-23(20(2)15-19)35-29-26(28(32-35)30(3,4)5)27(21-9-8-10-22(31)16-21)38-18-25(37)34(29)17-24(36)33-13-6-7-14-33/h8-12,15-16,27H,6-7,13-14,17-18H2,1-5H3/t27-/m1/s1
InChIKeyUGTKJADEAIGFSA-HHHXNRCGSA-N
XLogP5.72
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289222
3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813791
2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812330
3-tert-butyl-4-(3-chlorophenyl)-1-methyl-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812587
1-(2-chlorophenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813796
(4R)-1-(2-methylphenyl)-4-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424815
(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98426703
2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93289227
(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-[3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 83276131
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CS[C@@H]3c2cccc(F)c2)c(C)c1.
What is the InChIKey of (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?
The InChIKey is UGTKJADEAIGFSA-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35FN4O2S/c1-19-11-12-23(20(2)15-19)35-29-26(28(32-35)30(3,4)5)27(21-9-8-10-22(31)16-21)38-18-25(37)34(29)17-24(36)33-13-6-7-14-33/h8-12,15-16,27H,6-7,13-14,17-18H2,1-5H3/t27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.70 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93305250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).