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

C36H31FN4O4S — CID 99683493

IUPAC2-[(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
SMILESCc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C36H31FN4O4S/c1-22-8-14-28(23(2)16-22)41-36-33(34(39-41)25-6-4-3-5-7-25)35(26-11-15-29-30(17-26)45-21-44-29)46-20-32(43)40(36)19-31(42)38-18-24-9-12-27(37)13-10-24/h3-17,35H,18-21H2,1-2H3,(H,38,42)/t35-/m0/s1
InChIKeySIJUCTVHZFPKRA-DHUJRADRSA-N
MW634.73 g/mol
LogP6.51
Rot. Bonds7

About 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

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 (PubChem CID 99683493) has the molecular formula C36H31FN4O4S and a molecular weight of 634.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID99683493
Molecular FormulaC36H31FN4O4S
Molecular Weight634.73 g/mol
Exact Mass634.21
IUPAC Name2-[(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
SMILESCc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C36H31FN4O4S/c1-22-8-14-28(23(2)16-22)41-36-33(34(39-41)25-6-4-3-5-7-25)35(26-11-15-29-30(17-26)45-21-44-29)46-20-32(43)40(36)19-31(42)38-18-24-9-12-27(37)13-10-24/h3-17,35H,18-21H2,1-2H3,(H,38,42)/t35-/m0/s1
InChIKeySIJUCTVHZFPKRA-DHUJRADRSA-N
XLogP6.51
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of 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?
The InChIKey is SIJUCTVHZFPKRA-DHUJRADRSA-N. The full InChI is InChI=1S/C36H31FN4O4S/c1-22-8-14-28(23(2)16-22)41-36-33(34(39-41)25-6-4-3-5-7-25)35(26-11-15-29-30(17-26)45-21-44-29)46-20-32(43)40(36)19-31(42)38-18-24-9-12-27(37)13-10-24/h3-17,35H,18-21H2,1-2H3,(H,38,42)/t35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 634.73 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99683493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).