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

C18H17FN2O2S — CID 56745591

IUPAC7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCF)C2
InChIInChI=1S/C18H17FN2O2S/c19-5-6-21-7-8-23-17-13(11-21)9-12(10-15(17)22)18-20-14-3-1-2-4-16(14)24-18/h1-4,9-10,22H,5-8,11H2
InChIKeyKSKZQVFPVWBCSE-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.83
Rot. Bonds3

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

7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56745591) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56745591
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCF)C2
InChIInChI=1S/C18H17FN2O2S/c19-5-6-21-7-8-23-17-13(11-21)9-12(10-15(17)22)18-20-14-3-1-2-4-16(14)24-18/h1-4,9-10,22H,5-8,11H2
InChIKeyKSKZQVFPVWBCSE-UHFFFAOYSA-N
XLogP3.83
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.83
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-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56745591) is 7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCF)C2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is KSKZQVFPVWBCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-5-6-21-7-8-23-17-13(11-21)9-12(10-15(17)22)18-20-14-3-1-2-4-16(14)24-18/h1-4,9-10,22H,5-8,11H2.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 344.41 g/mol, XLogP of 3.83, 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-(2-fluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56745591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).