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

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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).