3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

C18H15BrN2O2S — CID 54059910

IUPAC3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
SMILESNC1=NC(COc2ccc3cc(Br)ccc3c2)COc2ccsc21
InChIInChI=1S/C18H15BrN2O2S/c19-13-3-1-12-8-15(4-2-11(12)7-13)22-9-14-10-23-16-5-6-24-17(16)18(20)21-14/h1-8,14H,9-10H2,(H2,20,21)
InChIKeyLYYBWTGLAGEWCR-UHFFFAOYSA-N
MW403.30 g/mol
LogP4.21
Rot. Bonds3

About 3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine (PubChem CID 54059910) has the molecular formula C18H15BrN2O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is 3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine.

Molecular Properties

Compound Name3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
PubChem CID54059910
Molecular FormulaC18H15BrN2O2S
Molecular Weight403.30 g/mol
Exact Mass402.00
IUPAC Name3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
SMILESNC1=NC(COc2ccc3cc(Br)ccc3c2)COc2ccsc21
InChIInChI=1S/C18H15BrN2O2S/c19-13-3-1-12-8-15(4-2-11(12)7-13)22-9-14-10-23-16-5-6-24-17(16)18(20)21-14/h1-8,14H,9-10H2,(H2,20,21)
InChIKeyLYYBWTGLAGEWCR-UHFFFAOYSA-N
XLogP4.21
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine?
The IUPAC name of 3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine (CID 54059910) is 3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine.
What is the SMILES notation for 3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine?
The canonical SMILES for 3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine is NC1=NC(COc2ccc3cc(Br)ccc3c2)COc2ccsc21.
What is the InChIKey of 3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine?
The InChIKey is LYYBWTGLAGEWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2S/c19-13-3-1-12-8-15(4-2-11(12)7-13)22-9-14-10-23-16-5-6-24-17(16)18(20)21-14/h1-8,14H,9-10H2,(H2,20,21).
What are the key properties of 3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine?
3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine has a molecular weight of 403.30 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromonaphthalen-2-yl)oxymethyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine is sourced from PubChem (CID 54059910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).