[3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine

C16H22N4O3 — CID 120751433

IUPAC[3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1cc2c(cc1OC)CCN(Cc1noc(CN)n1)CC2
InChIInChI=1S/C16H22N4O3/c1-21-13-7-11-3-5-20(6-4-12(11)8-14(13)22-2)10-15-18-16(9-17)23-19-15/h7-8H,3-6,9-10,17H2,1-2H3
InChIKeyOFFBUENRJQPNEH-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.15
Rot. Bonds5

About [3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 120751433) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is [3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID120751433
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name[3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1cc2c(cc1OC)CCN(Cc1noc(CN)n1)CC2
InChIInChI=1S/C16H22N4O3/c1-21-13-7-11-3-5-20(6-4-12(11)8-14(13)22-2)10-15-18-16(9-17)23-19-15/h7-8H,3-6,9-10,17H2,1-2H3
InChIKeyOFFBUENRJQPNEH-UHFFFAOYSA-N
XLogP1.15
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752507
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752473
[3-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752608
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2-oxazole
CID 56810171
[3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120753102
[3-[(4-cyclopentyloxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751593
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482
N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 120752888
1-[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]ethanol
CID 114218079
[3-[(7-methyl-2,3-dihydroindol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120752275
[3-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752523

Frequently Asked Questions

What is the IUPAC name of [3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 120751433) is [3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine is COc1cc2c(cc1OC)CCN(Cc1noc(CN)n1)CC2.
What is the InChIKey of [3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is OFFBUENRJQPNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-21-13-7-11-3-5-20(6-4-12(11)8-14(13)22-2)10-15-18-16(9-17)23-19-15/h7-8H,3-6,9-10,17H2,1-2H3.
What are the key properties of [3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 318.38 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 120751433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).