N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide

C21H15F3N2O4S — CID 139478580

IUPACN-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)s1
InChIInChI=1S/C21H15F3N2O4S/c1-11(27)25-10-14-4-7-19(31-14)12-2-5-17-15(8-12)20(28)26-16-9-13(30-21(22,23)24)3-6-18(16)29-17/h2-9H,10H2,1H3,(H,25,27)(H,26,28)
InChIKeyQQKXUJRZSRZBRR-UHFFFAOYSA-N
MW448.42 g/mol
LogP5.31
Rot. Bonds4

About N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide

N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide (PubChem CID 139478580) has the molecular formula C21H15F3N2O4S and a molecular weight of 448.42 g/mol. Its IUPAC name is N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide
PubChem CID139478580
Molecular FormulaC21H15F3N2O4S
Molecular Weight448.42 g/mol
Exact Mass448.07
IUPAC NameN-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)s1
InChIInChI=1S/C21H15F3N2O4S/c1-11(27)25-10-14-4-7-19(31-14)12-2-5-17-15(8-12)20(28)26-16-9-13(30-21(22,23)24)3-6-18(16)29-17/h2-9H,10H2,1H3,(H,25,27)(H,26,28)
InChIKeyQQKXUJRZSRZBRR-UHFFFAOYSA-N
XLogP5.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide (CID 139478580) is N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide is CC(=O)NCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)s1.
What is the InChIKey of N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide?
The InChIKey is QQKXUJRZSRZBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4S/c1-11(27)25-10-14-4-7-19(31-14)12-2-5-17-15(8-12)20(28)26-16-9-13(30-21(22,23)24)3-6-18(16)29-17/h2-9H,10H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide?
N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide has a molecular weight of 448.42 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 139478580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).