2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole

C19H19N3O — CID 95294360

IUPAC2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@H](C)N2Cc3ccccc3-c3ccccc3C2)o1
InChIInChI=1S/C19H19N3O/c1-13(19-21-20-14(2)23-19)22-11-15-7-3-5-9-17(15)18-10-6-4-8-16(18)12-22/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyPCGIWPQYBXUAHE-ZDUSSCGKSA-N
MW305.38 g/mol
LogP4.12
Rot. Bonds2

About 2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole

2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 95294360) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID95294360
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@H](C)N2Cc3ccccc3-c3ccccc3C2)o1
InChIInChI=1S/C19H19N3O/c1-13(19-21-20-14(2)23-19)22-11-15-7-3-5-9-17(15)18-10-6-4-8-16(18)12-22/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyPCGIWPQYBXUAHE-ZDUSSCGKSA-N
XLogP4.12
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole (CID 95294360) is 2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc([C@H](C)N2Cc3ccccc3-c3ccccc3C2)o1.
What is the InChIKey of 2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is PCGIWPQYBXUAHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O/c1-13(19-21-20-14(2)23-19)22-11-15-7-3-5-9-17(15)18-10-6-4-8-16(18)12-22/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole?
2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 305.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 95294360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).