2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid

C21H23NO3 — CID 46841591

IUPAC2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid
SMILES[2H]C1([2H])Oc2ccc(C([2H])([2H])C(=O)O)cc2/C(=C\CCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc21
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-/i1D3,2D3,13D2,14D2
InChIKeyJBIMVDZLSHOPLA-BGXGZATQSA-N
MW347.48 g/mol
LogP3.59
Rot. Bonds7

About 2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid

2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid (PubChem CID 46841591) has the molecular formula C21H23NO3 and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid.

Molecular Properties

Compound Name2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid
PubChem CID46841591
Molecular FormulaC21H23NO3
Molecular Weight347.48 g/mol
Exact Mass347.23
IUPAC Name2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid
SMILES[2H]C1([2H])Oc2ccc(C([2H])([2H])C(=O)O)cc2/C(=C\CCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc21
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-/i1D3,2D3,13D2,14D2
InChIKeyJBIMVDZLSHOPLA-BGXGZATQSA-N
XLogP3.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(11E)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid
CID 46842041
2,2-dideuterio-2-[(11Z)-6,6-dideuterio-11-[3,3-dideuterio-3-(dimethylamino)propylidene]benzo[c][1]benzoxepin-2-yl]acetic acid
CID 46841740
2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]-1,2,2,3,3-pentadeuteriopropylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid
CID 46841888
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
[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride
CID 171114827
(NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine
CID 87686428
2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 70876110
propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride
CID 175674397
2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19088566
2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 143164210
2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19897091
(3Z)-3-(2-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 67781692

Frequently Asked Questions

What is the IUPAC name of 2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid?
The IUPAC name of 2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid (CID 46841591) is 2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid.
What is the SMILES notation for 2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid?
The canonical SMILES for 2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid is [2H]C1([2H])Oc2ccc(C([2H])([2H])C(=O)O)cc2/C(=C\CCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc21.
What is the InChIKey of 2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid?
The InChIKey is JBIMVDZLSHOPLA-BGXGZATQSA-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-/i1D3,2D3,13D2,14D2.
What are the key properties of 2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid?
2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid has a molecular weight of 347.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid is sourced from PubChem (CID 46841591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).