5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

C28H25FN4O3S — CID 46338527

IUPAC5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1c1cccc(F)c1
InChIInChI=1S/C28H25FN4O3S/c1-18-25-26(27(35)30-16-19-9-6-7-14-23(19)36-2)32(22-13-8-10-20(29)15-22)24(34)17-37-28(25)33(31-18)21-11-4-3-5-12-21/h3-15,26H,16-17H2,1-2H3,(H,30,35)
InChIKeyWEYRILZPUDSQRD-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.82
Rot. Bonds6

About 5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 46338527) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

Compound Name5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
PubChem CID46338527
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC Name5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1c1cccc(F)c1
InChIInChI=1S/C28H25FN4O3S/c1-18-25-26(27(35)30-16-19-9-6-7-14-23(19)36-2)32(22-13-8-10-20(29)15-22)24(34)17-37-28(25)33(31-18)21-11-4-3-5-12-21/h3-15,26H,16-17H2,1-2H3,(H,30,35)
InChIKeyWEYRILZPUDSQRD-UHFFFAOYSA-N
XLogP4.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The IUPAC name of 5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (CID 46338527) is 5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.
What is the SMILES notation for 5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The canonical SMILES for 5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is COc1ccccc1CNC(=O)C1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1c1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The InChIKey is WEYRILZPUDSQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-18-25-26(27(35)30-16-19-9-6-7-14-23(19)36-2)32(22-13-8-10-20(29)15-22)24(34)17-37-28(25)33(31-18)21-11-4-3-5-12-21/h3-15,26H,16-17H2,1-2H3,(H,30,35).
What are the key properties of 5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 46338527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).