(11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine

C28H18Br2F2N2O2 — CID 159489085

IUPAC(11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine
SMILESFc1ccc2c(c1)COc1ncccc1/C2=C/Br.Fc1ccc2c(c1)OCc1ncccc1/C2=C\Br
InChIInChI=1S/2C14H9BrFNO/c15-7-13-11-4-3-10(16)6-9(11)8-18-14-12(13)2-1-5-17-14;15-7-12-10-2-1-5-17-13(10)8-18-14-6-9(16)3-4-11(12)14/h2*1-7H,8H2/b13-7+;12-7+
InChIKeyLXYMSHXTBLBAMI-BQICIQINSA-N
MW612.27 g/mol
LogP7.79
Rot. Bonds

About (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine

(11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine (PubChem CID 159489085) has the molecular formula C28H18Br2F2N2O2 and a molecular weight of 612.27 g/mol. Its IUPAC name is (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine.

Molecular Properties

Compound Name(11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine
PubChem CID159489085
Molecular FormulaC28H18Br2F2N2O2
Molecular Weight612.27 g/mol
Exact Mass609.97
IUPAC Name(11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine
SMILESFc1ccc2c(c1)COc1ncccc1/C2=C/Br.Fc1ccc2c(c1)OCc1ncccc1/C2=C\Br
InChIInChI=1S/2C14H9BrFNO/c15-7-13-11-4-3-10(16)6-9(11)8-18-14-12(13)2-1-5-17-14;15-7-12-10-2-1-5-17-13(10)8-18-14-6-9(16)3-4-11(12)14/h2*1-7H,8H2/b13-7+;12-7+
InChIKeyLXYMSHXTBLBAMI-BQICIQINSA-N
XLogP7.79
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.27
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine?
The IUPAC name of (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine (CID 159489085) is (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine.
What is the SMILES notation for (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine?
The canonical SMILES for (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine is Fc1ccc2c(c1)COc1ncccc1/C2=C/Br.Fc1ccc2c(c1)OCc1ncccc1/C2=C\Br.
What is the InChIKey of (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine?
The InChIKey is LXYMSHXTBLBAMI-BQICIQINSA-N. The full InChI is InChI=1S/2C14H9BrFNO/c15-7-13-11-4-3-10(16)6-9(11)8-18-14-12(13)2-1-5-17-14;15-7-12-10-2-1-5-17-13(10)8-18-14-6-9(16)3-4-11(12)14/h2*1-7H,8H2/b13-7+;12-7+.
What are the key properties of (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine?
(11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine has a molecular weight of 612.27 g/mol, XLogP of 7.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-(bromomethylidene)-8-fluoro-5H-[1]benzoxepino[3,4-b]pyridine;(11E)-11-(bromomethylidene)-8-fluoro-6H-[2]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 159489085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).