8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine

C19H19FN2O — CID 10358036

IUPAC8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine
SMILESCN1CCC(=C2c3ccc(F)cc3OCc3ncccc32)CC1
InChIInChI=1S/C19H19FN2O/c1-22-9-6-13(7-10-22)19-15-3-2-8-21-17(15)12-23-18-11-14(20)4-5-16(18)19/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKeyJSBUESSZVWFYGM-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.64
Rot. Bonds

About 8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine

8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine (PubChem CID 10358036) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine.

Molecular Properties

Compound Name8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine
PubChem CID10358036
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine
SMILESCN1CCC(=C2c3ccc(F)cc3OCc3ncccc32)CC1
InChIInChI=1S/C19H19FN2O/c1-22-9-6-13(7-10-22)19-15-3-2-8-21-17(15)12-23-18-11-14(20)4-5-16(18)19/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKeyJSBUESSZVWFYGM-UHFFFAOYSA-N
XLogP3.64
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine?
The IUPAC name of 8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine (CID 10358036) is 8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine.
What is the SMILES notation for 8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine?
The canonical SMILES for 8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine is CN1CCC(=C2c3ccc(F)cc3OCc3ncccc32)CC1.
What is the InChIKey of 8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine?
The InChIKey is JSBUESSZVWFYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c1-22-9-6-13(7-10-22)19-15-3-2-8-21-17(15)12-23-18-11-14(20)4-5-16(18)19/h2-5,8,11H,6-7,9-10,12H2,1H3.
What are the key properties of 8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine?
8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine has a molecular weight of 310.37 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 10358036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).