3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone

C14H16N3O2+ — CID 63192799

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone
SMILESC[n+]1ccn(C(=O)N2CCOc3ccccc3C2)c1
InChIInChI=1S/C14H16N3O2/c1-15-6-7-17(11-15)14(18)16-8-9-19-13-5-3-2-4-12(13)10-16/h2-7,11H,8-10H2,1H3/q+1
InChIKeyUQQBLDLVNWDPSJ-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.18
Rot. Bonds

About 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone (PubChem CID 63192799) has the molecular formula C14H16N3O2+ and a molecular weight of 258.30 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone
PubChem CID63192799
Molecular FormulaC14H16N3O2+
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone
SMILESC[n+]1ccn(C(=O)N2CCOc3ccccc3C2)c1
InChIInChI=1S/C14H16N3O2/c1-15-6-7-17(11-15)14(18)16-8-9-19-13-5-3-2-4-12(13)10-16/h2-7,11H,8-10H2,1H3/q+1
InChIKeyUQQBLDLVNWDPSJ-UHFFFAOYSA-N
XLogP1.18
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Neticonazole
CID 5282433
2-Propanol, 3-(dimethylamino)-1-(6-(1-(1H-imidazol-1-yl)vinyl)phenoxy)-
CID 3069781
1-(2-phenoxybenzyl)-1H-imidazole
CID 46889432
1-[2-(4-ethylphenoxy)ethyl]-1H-imidazole
CID 867238
1-[2-(2-Methylphenoxy)ethyl]imidazole
CID 868346
Imidazole, 1-[2-(2,4,6-trimethylphenoxy)ethyl]-
CID 565898
1-[3-(4-methylphenoxy)propyl]-1H-imidazole
CID 2841348
1-[2-(2,3-dimethylphenoxy)ethyl]-1H-imidazole
CID 868561
1-[3-(2,6-dimethylphenoxy)propyl]-1H-imidazole
CID 2843475
1-[3-(mesityloxy)propyl]-1H-imidazole
CID 3847057
1-[2-[1-(2-Methylimidazol-1-yl)ethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 15917635
1-[2-(1-Imidazol-1-ylethenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 15917643

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone (CID 63192799) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone is C[n+]1ccn(C(=O)N2CCOc3ccccc3C2)c1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone?
The InChIKey is UQQBLDLVNWDPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N3O2/c1-15-6-7-17(11-15)14(18)16-8-9-19-13-5-3-2-4-12(13)10-16/h2-7,11H,8-10H2,1H3/q+1.
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone has a molecular weight of 258.30 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone is sourced from PubChem (CID 63192799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).