11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid

C19H21N3O2 — CID 71313067

IUPAC11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid
SMILES[2H]C([2H])([2H])N1CCC(=C2c3ccccc3CCn3c(C(=O)O)cnc32)CC1
InChIInChI=1S/C19H21N3O2/c1-21-9-6-14(7-10-21)17-15-5-3-2-4-13(15)8-11-22-16(19(23)24)12-20-18(17)22/h2-5,12H,6-11H2,1H3,(H,23,24)/i1D3
InChIKeyHGWYFQCFNPVJKM-FIBGUPNXSA-N
MW326.41 g/mol
LogP2.66
Rot. Bonds2

About 11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid

11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid (PubChem CID 71313067) has the molecular formula C19H21N3O2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid
PubChem CID71313067
Molecular FormulaC19H21N3O2
Molecular Weight326.41 g/mol
Exact Mass326.18
IUPAC Name11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid
SMILES[2H]C([2H])([2H])N1CCC(=C2c3ccccc3CCn3c(C(=O)O)cnc32)CC1
InChIInChI=1S/C19H21N3O2/c1-21-9-6-14(7-10-21)17-15-5-3-2-4-13(15)8-11-22-16(19(23)24)12-20-18(17)22/h2-5,12H,6-11H2,1H3,(H,23,24)/i1D3
InChIKeyHGWYFQCFNPVJKM-FIBGUPNXSA-N
XLogP2.66
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid?
The IUPAC name of 11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid (CID 71313067) is 11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid.
What is the SMILES notation for 11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid?
The canonical SMILES for 11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid is [2H]C([2H])([2H])N1CCC(=C2c3ccccc3CCn3c(C(=O)O)cnc32)CC1.
What is the InChIKey of 11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid?
The InChIKey is HGWYFQCFNPVJKM-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-21-9-6-14(7-10-21)17-15-5-3-2-4-13(15)8-11-22-16(19(23)24)12-20-18(17)22/h2-5,12H,6-11H2,1H3,(H,23,24)/i1D3.
What are the key properties of 11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid?
11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid has a molecular weight of 326.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-(trideuteriomethyl)piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylic acid is sourced from PubChem (CID 71313067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).