1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone

C32H33ClN2O3 — CID 66758638

About 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone

1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone (PubChem CID 66758638) has the molecular formula C32H33ClN2O3 and a molecular weight of 529.08 g/mol. Its IUPAC name is 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone.

Molecular Properties

• Compound Name: 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone
• PubChem CID: 66758638
• Molecular Formula: C32H33ClN2O3
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.22
• IUPAC Name: 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone
• SMILES: O=C(CC1CC1)c1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
• InChI: InChI=1S/C32H33ClN2O3/c33-25-12-10-24(11-13-25)32(37)14-18-35(19-15-32)17-3-4-23-21-28-27(29(36)20-22-8-9-22)5-1-7-30(28)38-31-26(23)6-2-16-34-31/h1-2,4-7,10-13,16,22,37H,3,8-9,14-15,17-21H2/b23-4-
• InChIKey: AUTMUHCYALTCBY-WVHIBCRRSA-N
• XLogP: 6.82
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone?

The IUPAC name of 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone (CID 66758638) is 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone.

What is the SMILES notation for 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone?

The canonical SMILES for 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone is O=C(CC1CC1)c1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.

What is the InChIKey of 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone?

The InChIKey is AUTMUHCYALTCBY-WVHIBCRRSA-N. The full InChI is InChI=1S/C32H33ClN2O3/c33-25-12-10-24(11-13-25)32(37)14-18-35(19-15-32)17-3-4-23-21-28-27(29(36)20-22-8-9-22)5-1-7-30(28)38-31-26(23)6-2-16-34-31/h1-2,4-7,10-13,16,22,37H,3,8-9,14-15,17-21H2/b23-4-.

What are the key properties of 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone?

1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone has a molecular weight of 529.08 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone is sourced from PubChem (CID 66758638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).