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

C19H19FN2O2S — CID 56743481

IUPAC7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCCF)C2
InChIInChI=1S/C19H19FN2O2S/c20-6-3-7-22-8-9-24-18-14(12-22)10-13(11-16(18)23)19-21-15-4-1-2-5-17(15)25-19/h1-2,4-5,10-11,23H,3,6-9,12H2
InChIKeyIWDICEFLEUUIAC-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.22
Rot. Bonds4

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

7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56743481) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56743481
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCCF)C2
InChIInChI=1S/C19H19FN2O2S/c20-6-3-7-22-8-9-24-18-14(12-22)10-13(11-16(18)23)19-21-15-4-1-2-5-17(15)25-19/h1-2,4-5,10-11,23H,3,6-9,12H2
InChIKeyIWDICEFLEUUIAC-UHFFFAOYSA-N
XLogP4.22
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.22
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-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56743481) is 7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCCF)C2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is IWDICEFLEUUIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c20-6-3-7-22-8-9-24-18-14(12-22)10-13(11-16(18)23)19-21-15-4-1-2-5-17(15)25-19/h1-2,4-5,10-11,23H,3,6-9,12H2.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 358.44 g/mol, XLogP of 4.22, 4 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-(3-fluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56743481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).