2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

C21H22FNO3 — CID 70876110

IUPAC2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESCN(C)CC/C=C1/c2cc(F)ccc2COc2ccc(CC(=O)O)cc21
InChIInChI=1S/C21H22FNO3/c1-23(2)9-3-4-17-18-12-16(22)7-6-15(18)13-26-20-8-5-14(10-19(17)20)11-21(24)25/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,24,25)/b17-4-
InChIKeyFDGIXJMZVIGDJA-INGKJJEOSA-N
MW355.41 g/mol
LogP3.73
Rot. Bonds5

About 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 70876110) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID70876110
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESCN(C)CC/C=C1/c2cc(F)ccc2COc2ccc(CC(=O)O)cc21
InChIInChI=1S/C21H22FNO3/c1-23(2)9-3-4-17-18-12-16(22)7-6-15(18)13-26-20-8-5-14(10-19(17)20)11-21(24)25/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,24,25)/b17-4-
InChIKeyFDGIXJMZVIGDJA-INGKJJEOSA-N
XLogP3.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-3-(2-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 67781692
[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride
CID 171114827
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-[(11E)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid
CID 46842041
2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid
CID 67166617
2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 21269161
2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19897091
3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid
CID 67166291
(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]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 143164210
3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride
CID 67166763

Frequently Asked Questions

What is the IUPAC name of 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CID 70876110) is 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is CN(C)CC/C=C1/c2cc(F)ccc2COc2ccc(CC(=O)O)cc21.
What is the InChIKey of 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is FDGIXJMZVIGDJA-INGKJJEOSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-23(2)9-3-4-17-18-12-16(22)7-6-15(18)13-26-20-8-5-14(10-19(17)20)11-21(24)25/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,24,25)/b17-4-.
What are the key properties of 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 355.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 70876110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).