[7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium

C19H12ClN2O5- — CID 163438081

IUPAC[7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium
SMILESO=C1Nc2ccccc2Oc2cc([NH+]([O-])[O-])cc(Oc3cccc(Cl)c3)c21
InChIInChI=1S/C19H12ClN2O5/c20-11-4-3-5-13(8-11)26-16-9-12(22(24)25)10-17-18(16)19(23)21-14-6-1-2-7-15(14)27-17/h1-10,22H,(H,21,23)/q-1
InChIKeyAWFGQXBCPKKTLI-UHFFFAOYSA-N
MW383.77 g/mol
LogP4.00
Rot. Bonds3

About [7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium

[7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium (PubChem CID 163438081) has the molecular formula C19H12ClN2O5- and a molecular weight of 383.77 g/mol. Its IUPAC name is [7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium.

Molecular Properties

Compound Name[7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium
PubChem CID163438081
Molecular FormulaC19H12ClN2O5-
Molecular Weight383.77 g/mol
Exact Mass383.04
IUPAC Name[7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium
SMILESO=C1Nc2ccccc2Oc2cc([NH+]([O-])[O-])cc(Oc3cccc(Cl)c3)c21
InChIInChI=1S/C19H12ClN2O5/c20-11-4-3-5-13(8-11)26-16-9-12(22(24)25)10-17-18(16)19(23)21-14-6-1-2-7-15(14)27-17/h1-10,22H,(H,21,23)/q-1
InChIKeyAWFGQXBCPKKTLI-UHFFFAOYSA-N
XLogP4.00
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium?
The IUPAC name of [7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium (CID 163438081) is [7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium.
What is the SMILES notation for [7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium?
The canonical SMILES for [7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium is O=C1Nc2ccccc2Oc2cc([NH+]([O-])[O-])cc(Oc3cccc(Cl)c3)c21.
What is the InChIKey of [7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium?
The InChIKey is AWFGQXBCPKKTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN2O5/c20-11-4-3-5-13(8-11)26-16-9-12(22(24)25)10-17-18(16)19(23)21-14-6-1-2-7-15(14)27-17/h1-10,22H,(H,21,23)/q-1.
What are the key properties of [7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium?
[7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium has a molecular weight of 383.77 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium is sourced from PubChem (CID 163438081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).