8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide

C19H21ClIN3O — CID 163322107

IUPAC8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide
SMILES[2H]C1([2H])N(C2=Nc3ccccc3Oc3ccc(Cl)cc32)C([2H])([2H])C([2H])([2H])[N+](C)(C)C1([2H])[2H].[I-]
InChIInChI=1S/C19H21ClN3O.HI/c1-23(2)11-9-22(10-12-23)19-15-13-14(20)7-8-17(15)24-18-6-4-3-5-16(18)21-19;/h3-8,13H,9-12H2,1-2H3;1H/q+1;/p-1/i9D2,10D2,11D2,12D2;
InChIKeyQFIXNGQYIYEVTD-QPUNNWGTSA-M
MW477.80 g/mol
LogP0.92
Rot. Bonds

About 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide

8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide (PubChem CID 163322107) has the molecular formula C19H21ClIN3O and a molecular weight of 477.80 g/mol. Its IUPAC name is 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide.

Molecular Properties

Compound Name8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide
PubChem CID163322107
Molecular FormulaC19H21ClIN3O
Molecular Weight477.80 g/mol
Exact Mass477.09
IUPAC Name8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide
SMILES[2H]C1([2H])N(C2=Nc3ccccc3Oc3ccc(Cl)cc32)C([2H])([2H])C([2H])([2H])[N+](C)(C)C1([2H])[2H].[I-]
InChIInChI=1S/C19H21ClN3O.HI/c1-23(2)11-9-22(10-12-23)19-15-13-14(20)7-8-17(15)24-18-6-4-3-5-16(18)21-19;/h3-8,13H,9-12H2,1-2H3;1H/q+1;/p-1/i9D2,10D2,11D2,12D2;
InChIKeyQFIXNGQYIYEVTD-QPUNNWGTSA-M
XLogP0.92
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.80
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide?
The IUPAC name of 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide (CID 163322107) is 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide.
What is the SMILES notation for 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide?
The canonical SMILES for 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide is [2H]C1([2H])N(C2=Nc3ccccc3Oc3ccc(Cl)cc32)C([2H])([2H])C([2H])([2H])[N+](C)(C)C1([2H])[2H].[I-].
What is the InChIKey of 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide?
The InChIKey is QFIXNGQYIYEVTD-QPUNNWGTSA-M. The full InChI is InChI=1S/C19H21ClN3O.HI/c1-23(2)11-9-22(10-12-23)19-15-13-14(20)7-8-17(15)24-18-6-4-3-5-16(18)21-19;/h3-8,13H,9-12H2,1-2H3;1H/q+1;/p-1/i9D2,10D2,11D2,12D2;.
What are the key properties of 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide?
8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide has a molecular weight of 477.80 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide is sourced from PubChem (CID 163322107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).