methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate

C20H19N3O3 — CID 120841417

IUPACmethyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3ccc4c(c3)CCNCC4)n2)cc1
InChIInChI=1S/C20H19N3O3/c1-25-20(24)15-5-3-14(4-6-15)18-22-19(26-23-18)17-7-2-13-8-10-21-11-9-16(13)12-17/h2-7,12,21H,8-11H2,1H3
InChIKeyVDFDTLOBQQFZSU-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.88
Rot. Bonds3

About methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 120841417) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID120841417
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namemethyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3ccc4c(c3)CCNCC4)n2)cc1
InChIInChI=1S/C20H19N3O3/c1-25-20(24)15-5-3-14(4-6-15)18-22-19(26-23-18)17-7-2-13-8-10-21-11-9-16(13)12-17/h2-7,12,21H,8-11H2,1H3
InChIKeyVDFDTLOBQQFZSU-UHFFFAOYSA-N
XLogP2.88
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 75456998
3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole
CID 167832108
methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 6461496
N-phenyl-2-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]acetamide
CID 120838621
methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841404
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 137018511
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841379
methyl 3-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 176895766
methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 22147847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate (CID 120841417) is methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(-c3ccc4c(c3)CCNCC4)n2)cc1.
What is the InChIKey of methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is VDFDTLOBQQFZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-25-20(24)15-5-3-14(4-6-15)18-22-19(26-23-18)17-7-2-13-8-10-21-11-9-16(13)12-17/h2-7,12,21H,8-11H2,1H3.
What are the key properties of methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 349.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 120841417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).