3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one

C16H17BN4O3 — CID 23556691

IUPAC3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one
SMILESO=B/C=N/C1CCCCN(Cc2nc(-c3ccccc3)no2)C1=O
InChIInChI=1S/C16H17BN4O3/c22-16-13(18-11-17-23)8-4-5-9-21(16)10-14-19-15(20-24-14)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2/b18-11+
InChIKeyCERDHKBDAKSTQI-WOJGMQOQSA-N
MW324.15 g/mol
LogP1.70
Rot. Bonds5

About 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one

3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one (PubChem CID 23556691) has the molecular formula C16H17BN4O3 and a molecular weight of 324.15 g/mol. Its IUPAC name is 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one
PubChem CID23556691
Molecular FormulaC16H17BN4O3
Molecular Weight324.15 g/mol
Exact Mass324.14
IUPAC Name3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one
SMILESO=B/C=N/C1CCCCN(Cc2nc(-c3ccccc3)no2)C1=O
InChIInChI=1S/C16H17BN4O3/c22-16-13(18-11-17-23)8-4-5-9-21(16)10-14-19-15(20-24-14)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2/b18-11+
InChIKeyCERDHKBDAKSTQI-WOJGMQOQSA-N
XLogP1.70
TPSA88.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one
CID 158809091
methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 164628809
[(2R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 62046532
N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38116128
(3-methylpiperidin-1-yl)-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929304
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 7893131
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
(3R)-N-(cyclopropylmethyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 94028332
(3S)-N-(cyclopropylmethyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 94028331
1-[(3R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]imidazolidin-2-one
CID 95151332
2-[1-cyclopentyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 45242991
1-phenyl-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]ethanol
CID 111490240

Frequently Asked Questions

What is the IUPAC name of 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one?
The IUPAC name of 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one (CID 23556691) is 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one.
What is the SMILES notation for 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one?
The canonical SMILES for 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one is O=B/C=N/C1CCCCN(Cc2nc(-c3ccccc3)no2)C1=O.
What is the InChIKey of 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one?
The InChIKey is CERDHKBDAKSTQI-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H17BN4O3/c22-16-13(18-11-17-23)8-4-5-9-21(16)10-14-19-15(20-24-14)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2/b18-11+.
What are the key properties of 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one?
3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one has a molecular weight of 324.15 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 23556691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).