3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride

C19H19ClFN3O2 — CID 120842822

IUPAC3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.Fc1ccc(OCc2noc(-c3ccc4c(c3)CCNCC4)n2)cc1
InChIInChI=1S/C19H18FN3O2.ClH/c20-16-3-5-17(6-4-16)24-12-18-22-19(25-23-18)15-2-1-13-7-9-21-10-8-14(13)11-15;/h1-6,11,21H,7-10,12H2;1H
InChIKeyKRUCVHQPLAHTRF-UHFFFAOYSA-N
MW375.83 g/mol
LogP3.56
Rot. Bonds4

About 3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride

3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120842822) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120842822
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Name3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.Fc1ccc(OCc2noc(-c3ccc4c(c3)CCNCC4)n2)cc1
InChIInChI=1S/C19H18FN3O2.ClH/c20-16-3-5-17(6-4-16)24-12-18-22-19(25-23-18)15-2-1-13-7-9-21-10-8-14(13)11-15;/h1-6,11,21H,7-10,12H2;1H
InChIKeyKRUCVHQPLAHTRF-UHFFFAOYSA-N
XLogP3.56
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride (CID 120842822) is 3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride is Cl.Fc1ccc(OCc2noc(-c3ccc4c(c3)CCNCC4)n2)cc1.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is KRUCVHQPLAHTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2.ClH/c20-16-3-5-17(6-4-16)24-12-18-22-19(25-23-18)15-2-1-13-7-9-21-10-8-14(13)11-15;/h1-6,11,21H,7-10,12H2;1H.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride?
3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 375.83 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120842822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).