7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C23H19FN2O2S — CID 42472373

IUPAC7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C23H19FN2O2S/c24-18-7-5-15(6-8-18)13-26-9-10-28-22-17(14-26)11-16(12-20(22)27)23-25-19-3-1-2-4-21(19)29-23/h1-8,11-12,27H,9-10,13-14H2
InChIKeyOAOZSQIMYZSGKK-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.20
Rot. Bonds3

About 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42472373) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42472373
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C23H19FN2O2S/c24-18-7-5-15(6-8-18)13-26-9-10-28-22-17(14-26)11-16(12-20(22)27)23-25-19-3-1-2-4-21(19)29-23/h1-8,11-12,27H,9-10,13-14H2
InChIKeyOAOZSQIMYZSGKK-UHFFFAOYSA-N
XLogP5.20
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42472373) is 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is OAOZSQIMYZSGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c24-18-7-5-15(6-8-18)13-26-9-10-28-22-17(14-26)11-16(12-20(22)27)23-25-19-3-1-2-4-21(19)29-23/h1-8,11-12,27H,9-10,13-14H2.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 406.48 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42472373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).