5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole

C18H21N3O — CID 136570399

IUPAC5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole
SMILESC1=C(c2nc(C3CCc4ccccc4C3)no2)CCNCC1
InChIInChI=1S/C18H21N3O/c1-2-5-15-12-16(8-7-13(15)4-1)17-20-18(22-21-17)14-6-3-10-19-11-9-14/h1-2,4-6,16,19H,3,7-12H2
InChIKeyMSZRJDVGHVCMSH-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.11
Rot. Bonds2

About 5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole

5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole (PubChem CID 136570399) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole
PubChem CID136570399
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole
SMILESC1=C(c2nc(C3CCc4ccccc4C3)no2)CCNCC1
InChIInChI=1S/C18H21N3O/c1-2-5-15-12-16(8-7-13(15)4-1)17-20-18(22-21-17)14-6-3-10-19-11-9-14/h1-2,4-6,16,19H,3,7-12H2
InChIKeyMSZRJDVGHVCMSH-UHFFFAOYSA-N
XLogP3.11
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole (CID 136570399) is 5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole is C1=C(c2nc(C3CCc4ccccc4C3)no2)CCNCC1.
What is the InChIKey of 5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole?
The InChIKey is MSZRJDVGHVCMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-2-5-15-12-16(8-7-13(15)4-1)17-20-18(22-21-17)14-6-3-10-19-11-9-14/h1-2,4-6,16,19H,3,7-12H2.
What are the key properties of 5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole?
5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole has a molecular weight of 295.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 136570399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).