8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C19H13F3N2O3S — CID 139468006

IUPAC8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESNCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)s1
InChIInChI=1S/C19H13F3N2O3S/c20-19(21,22)27-11-2-5-16-14(8-11)24-18(25)13-7-10(1-4-15(13)26-16)17-6-3-12(9-23)28-17/h1-8H,9,23H2,(H,24,25)
InChIKeyHSIJOUCEGUVAIK-UHFFFAOYSA-N
MW406.39 g/mol
LogP5.13
Rot. Bonds3

About 8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139468006) has the molecular formula C19H13F3N2O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is 8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139468006
Molecular FormulaC19H13F3N2O3S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC Name8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESNCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)s1
InChIInChI=1S/C19H13F3N2O3S/c20-19(21,22)27-11-2-5-16-14(8-11)24-18(25)13-7-10(1-4-15(13)26-16)17-6-3-12(9-23)28-17/h1-8H,9,23H2,(H,24,25)
InChIKeyHSIJOUCEGUVAIK-UHFFFAOYSA-N
XLogP5.13
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139468006) is 8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is NCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)s1.
What is the InChIKey of 8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is HSIJOUCEGUVAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3S/c20-19(21,22)27-11-2-5-16-14(8-11)24-18(25)13-7-10(1-4-15(13)26-16)17-6-3-12(9-23)28-17/h1-8H,9,23H2,(H,24,25).
What are the key properties of 8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 406.39 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(aminomethyl)thiophen-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139468006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).