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

C29H27FN4O3S — CID 46338515

IUPAC5-[(4-fluorophenyl)methyl]-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)N1Cc1ccc(F)cc1
InChIInChI=1S/C29H27FN4O3S/c1-19-26-27(28(36)31-16-21-8-6-7-11-24(21)37-2)33(17-20-12-14-22(30)15-13-20)25(35)18-38-29(26)34(32-19)23-9-4-3-5-10-23/h3-15,27H,16-18H2,1-2H3,(H,31,36)
InChIKeyXSSZFPMAJKVNOI-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.82
Rot. Bonds7

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

5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 46338515) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
PubChem CID46338515
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC Name5-[(4-fluorophenyl)methyl]-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)N1Cc1ccc(F)cc1
InChIInChI=1S/C29H27FN4O3S/c1-19-26-27(28(36)31-16-21-8-6-7-11-24(21)37-2)33(17-20-12-14-22(30)15-13-20)25(35)18-38-29(26)34(32-19)23-9-4-3-5-10-23/h3-15,27H,16-18H2,1-2H3,(H,31,36)
InChIKeyXSSZFPMAJKVNOI-UHFFFAOYSA-N
XLogP4.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (CID 46338515) is 5-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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)N1Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The InChIKey is XSSZFPMAJKVNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-19-26-27(28(36)31-16-21-8-6-7-11-24(21)37-2)33(17-20-12-14-22(30)15-13-20)25(35)18-38-29(26)34(32-19)23-9-4-3-5-10-23/h3-15,27H,16-18H2,1-2H3,(H,31,36).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
5-[(4-fluorophenyl)methyl]-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 530.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-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 46338515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).