7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C26H21N3O2S — CID 26356196

IUPAC7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccnc3ccccc13)C2
InChIInChI=1S/C26H21N3O2S/c30-23-14-18(26-28-22-7-3-4-8-24(22)32-26)13-19-16-29(11-12-31-25(19)23)15-17-9-10-27-21-6-2-1-5-20(17)21/h1-10,13-14,30H,11-12,15-16H2
InChIKeyCPQXUPUCEWGANG-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.61
Rot. Bonds3

About 7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 26356196) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID26356196
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccnc3ccccc13)C2
InChIInChI=1S/C26H21N3O2S/c30-23-14-18(26-28-22-7-3-4-8-24(22)32-26)13-19-16-29(11-12-31-25(19)23)15-17-9-10-27-21-6-2-1-5-20(17)21/h1-10,13-14,30H,11-12,15-16H2
InChIKeyCPQXUPUCEWGANG-UHFFFAOYSA-N
XLogP5.61
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 26356196) is 7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccnc3ccccc13)C2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is CPQXUPUCEWGANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c30-23-14-18(26-28-22-7-3-4-8-24(22)32-26)13-19-16-29(11-12-31-25(19)23)15-17-9-10-27-21-6-2-1-5-20(17)21/h1-10,13-14,30H,11-12,15-16H2.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 439.54 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 26356196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).