4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C28H26FN3O4S — CID 46338009

IUPAC4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C28H26FN3O4S/c1-31-21-7-5-4-6-20(21)25-26(27(34)30-15-17-8-10-18(29)11-9-17)32(24(33)16-37-28(25)31)19-12-13-22(35-2)23(14-19)36-3/h4-14,26H,15-16H2,1-3H3,(H,30,34)
InChIKeyPFPASAWBDAGMOR-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.83
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 46338009) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID46338009
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C28H26FN3O4S/c1-31-21-7-5-4-6-20(21)25-26(27(34)30-15-17-8-10-18(29)11-9-17)32(24(33)16-37-28(25)31)19-12-13-22(35-2)23(14-19)36-3/h4-14,26H,15-16H2,1-3H3,(H,30,34)
InChIKeyPFPASAWBDAGMOR-UHFFFAOYSA-N
XLogP4.83
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 46338009) is 4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is PFPASAWBDAGMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-31-21-7-5-4-6-20(21)25-26(27(34)30-15-17-8-10-18(29)11-9-17)32(24(33)16-37-28(25)31)19-12-13-22(35-2)23(14-19)36-3/h4-14,26H,15-16H2,1-3H3,(H,30,34).
What are the key properties of 4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 46338009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).