(11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine

C26H25ClN2O2 — CID 44539205

IUPAC(11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
SMILESCOc1ccc2c(c1)/C(=C\CCN1CC(c3ccc(Cl)cc3)C1)c1cccnc1CO2
InChIInChI=1S/C26H25ClN2O2/c1-30-21-10-11-26-24(14-21)22(23-4-2-12-28-25(23)17-31-26)5-3-13-29-15-19(16-29)18-6-8-20(27)9-7-18/h2,4-12,14,19H,3,13,15-17H2,1H3/b22-5-
InChIKeyWLUXZNZXTWPDCU-IOMHPIHLSA-N
MW432.95 g/mol
LogP5.56
Rot. Bonds5

About (11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine

(11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine (PubChem CID 44539205) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is (11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine.

Molecular Properties

Compound Name(11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
PubChem CID44539205
Molecular FormulaC26H25ClN2O2
Molecular Weight432.95 g/mol
Exact Mass432.16
IUPAC Name(11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
SMILESCOc1ccc2c(c1)/C(=C\CCN1CC(c3ccc(Cl)cc3)C1)c1cccnc1CO2
InChIInChI=1S/C26H25ClN2O2/c1-30-21-10-11-26-24(14-21)22(23-4-2-12-28-25(23)17-31-26)5-3-13-29-15-19(16-29)18-6-8-20(27)9-7-18/h2,4-12,14,19H,3,13,15-17H2,1H3/b22-5-
InChIKeyWLUXZNZXTWPDCU-IOMHPIHLSA-N
XLogP5.56
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine?
The IUPAC name of (11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine (CID 44539205) is (11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine.
What is the SMILES notation for (11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine?
The canonical SMILES for (11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine is COc1ccc2c(c1)/C(=C\CCN1CC(c3ccc(Cl)cc3)C1)c1cccnc1CO2.
What is the InChIKey of (11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine?
The InChIKey is WLUXZNZXTWPDCU-IOMHPIHLSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c1-30-21-10-11-26-24(14-21)22(23-4-2-12-28-25(23)17-31-26)5-3-13-29-15-19(16-29)18-6-8-20(27)9-7-18/h2,4-12,14,19H,3,13,15-17H2,1H3/b22-5-.
What are the key properties of (11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine?
(11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine has a molecular weight of 432.95 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 44539205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).