2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

C31H34ClFN2O2 — CID 18437050

IUPAC2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCC1CN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)CCC1(F)c1ccc(Cl)cc1
InChIInChI=1S/C31H34ClFN2O2/c1-21-19-35(17-14-31(21,33)22-8-11-24(32)12-9-22)16-5-7-25-26-6-4-15-34-28(26)20-37-29-13-10-23(18-27(25)29)30(2,3)36/h4,6-13,15,18,21,36H,5,14,16-17,19-20H2,1-3H3/b25-7+
InChIKeyKUHOELFWMYZASM-JRXWSOMVSA-N
MW521.08 g/mol
LogP6.88
Rot. Bonds5

About 2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (PubChem CID 18437050) has the molecular formula C31H34ClFN2O2 and a molecular weight of 521.08 g/mol. Its IUPAC name is 2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
PubChem CID18437050
Molecular FormulaC31H34ClFN2O2
Molecular Weight521.08 g/mol
Exact Mass520.23
IUPAC Name2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCC1CN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)CCC1(F)c1ccc(Cl)cc1
InChIInChI=1S/C31H34ClFN2O2/c1-21-19-35(17-14-31(21,33)22-8-11-24(32)12-9-22)16-5-7-25-26-6-4-15-34-28(26)20-37-29-13-10-23(18-27(25)29)30(2,3)36/h4,6-13,15,18,21,36H,5,14,16-17,19-20H2,1-3H3/b25-7+
InChIKeyKUHOELFWMYZASM-JRXWSOMVSA-N
XLogP6.88
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The IUPAC name of 2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (CID 18437050) is 2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.
What is the SMILES notation for 2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The canonical SMILES for 2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is CC1CN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)CCC1(F)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The InChIKey is KUHOELFWMYZASM-JRXWSOMVSA-N. The full InChI is InChI=1S/C31H34ClFN2O2/c1-21-19-35(17-14-31(21,33)22-8-11-24(32)12-9-22)16-5-7-25-26-6-4-15-34-28(26)20-37-29-13-10-23(18-27(25)29)30(2,3)36/h4,6-13,15,18,21,36H,5,14,16-17,19-20H2,1-3H3/b25-7+.
What are the key properties of 2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol has a molecular weight of 521.08 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is sourced from PubChem (CID 18437050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).