8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine

C27H26BrClN2O — CID 66758102

IUPAC8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine
SMILESClc1ccc(C2CCN(CCC=C3Cc4cc(Br)ccc4Oc4ncccc43)CC2)cc1
InChIInChI=1S/C27H26BrClN2O/c28-23-7-10-26-22(18-23)17-21(25-4-1-13-30-27(25)32-26)3-2-14-31-15-11-20(12-16-31)19-5-8-24(29)9-6-19/h1,3-10,13,18,20H,2,11-12,14-17H2
InChIKeyLCNIJLYTIJEXRU-UHFFFAOYSA-N
MW509.88 g/mol
LogP7.50
Rot. Bonds4

About 8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine

8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine (PubChem CID 66758102) has the molecular formula C27H26BrClN2O and a molecular weight of 509.88 g/mol. Its IUPAC name is 8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine.

Molecular Properties

Compound Name8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine
PubChem CID66758102
Molecular FormulaC27H26BrClN2O
Molecular Weight509.88 g/mol
Exact Mass508.09
IUPAC Name8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine
SMILESClc1ccc(C2CCN(CCC=C3Cc4cc(Br)ccc4Oc4ncccc43)CC2)cc1
InChIInChI=1S/C27H26BrClN2O/c28-23-7-10-26-22(18-23)17-21(25-4-1-13-30-27(25)32-26)3-2-14-31-15-11-20(12-16-31)19-5-8-24(29)9-6-19/h1,3-10,13,18,20H,2,11-12,14-17H2
InChIKeyLCNIJLYTIJEXRU-UHFFFAOYSA-N
XLogP7.50
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.88
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine?
The IUPAC name of 8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine (CID 66758102) is 8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine.
What is the SMILES notation for 8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine?
The canonical SMILES for 8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine is Clc1ccc(C2CCN(CCC=C3Cc4cc(Br)ccc4Oc4ncccc43)CC2)cc1.
What is the InChIKey of 8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine?
The InChIKey is LCNIJLYTIJEXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN2O/c28-23-7-10-26-22(18-23)17-21(25-4-1-13-30-27(25)32-26)3-2-14-31-15-11-20(12-16-31)19-5-8-24(29)9-6-19/h1,3-10,13,18,20H,2,11-12,14-17H2.
What are the key properties of 8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine?
8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine has a molecular weight of 509.88 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine is sourced from PubChem (CID 66758102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).