2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

C21H23NO3 — CID 46842043

IUPAC2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILES[2H]/C(=C1\c2ccccc2COc2ccc(C([2H])([2H])C(=O)O)cc21)C([2H])([2H])C([2H])([2H])N(C)C
InChIInChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-/i5D2,8D,11D2,13D2
InChIKeyJBIMVDZLSHOPLA-HWNTUJFBSA-N
MW344.46 g/mol
LogP3.59
Rot. Bonds5

About 2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 46842043) has the molecular formula C21H23NO3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID46842043
Molecular FormulaC21H23NO3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILES[2H]/C(=C1\c2ccccc2COc2ccc(C([2H])([2H])C(=O)O)cc21)C([2H])([2H])C([2H])([2H])N(C)C
InChIInChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-/i5D2,8D,11D2,13D2
InChIKeyJBIMVDZLSHOPLA-HWNTUJFBSA-N
XLogP3.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CID 46842043) is 2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is [2H]/C(=C1\c2ccccc2COc2ccc(C([2H])([2H])C(=O)O)cc21)C([2H])([2H])C([2H])([2H])N(C)C.
What is the InChIKey of 2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is JBIMVDZLSHOPLA-HWNTUJFBSA-N. The full InChI is InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-/i5D2,8D,11D2,13D2.
What are the key properties of 2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 344.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-[(11Z)-11-[1,2,2,3,3-pentadeuterio-3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 46842043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).