(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C22H17N3O4 — CID 45212245

IUPAC(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(c1ccc2c(c1)no[n+]2[O-])N1Cc2ccccc2OC(c2ccccc2)C1
InChIInChI=1S/C22H17N3O4/c26-22(16-10-11-19-18(12-16)23-29-25(19)27)24-13-17-8-4-5-9-20(17)28-21(14-24)15-6-2-1-3-7-15/h1-12,21H,13-14H2
InChIKeyKCFWJEHMEUFNRX-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.24
Rot. Bonds2

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

(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 45212245) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID45212245
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(c1ccc2c(c1)no[n+]2[O-])N1Cc2ccccc2OC(c2ccccc2)C1
InChIInChI=1S/C22H17N3O4/c26-22(16-10-11-19-18(12-16)23-29-25(19)27)24-13-17-8-4-5-9-20(17)28-21(14-24)15-6-2-1-3-7-15/h1-12,21H,13-14H2
InChIKeyKCFWJEHMEUFNRX-UHFFFAOYSA-N
XLogP3.24
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 45212245) is (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is O=C(c1ccc2c(c1)no[n+]2[O-])N1Cc2ccccc2OC(c2ccccc2)C1.
What is the InChIKey of (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is KCFWJEHMEUFNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-22(16-10-11-19-18(12-16)23-29-25(19)27)24-13-17-8-4-5-9-20(17)28-21(14-24)15-6-2-1-3-7-15/h1-12,21H,13-14H2.
What are the key properties of (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 387.40 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 45212245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).