(5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid

C28H27FN2O4 — CID 66758097

About (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid

(5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid (PubChem CID 66758097) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid
• PubChem CID: 66758097
• Molecular Formula: C28H27FN2O4
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.20
• IUPAC Name: (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid
• SMILES: O=C(O)c1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(F)cc3)CC1)c1cccnc1O2
• InChI: InChI=1S/C28H27FN2O4/c29-21-10-8-20(9-11-21)28(34)12-16-31(17-13-28)15-3-4-19-18-24-23(27(32)33)5-1-7-25(24)35-26-22(19)6-2-14-30-26/h1-2,4-11,14,34H,3,12-13,15-18H2,(H,32,33)/b19-4-
• InChIKey: YGOOVKKVPBIKLT-PVOVUMCXSA-N
• XLogP: 5.02
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid?

The IUPAC name of (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid (CID 66758097) is (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid.

What is the SMILES notation for (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid?

The canonical SMILES for (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid is O=C(O)c1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(F)cc3)CC1)c1cccnc1O2.

What is the InChIKey of (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid?

The InChIKey is YGOOVKKVPBIKLT-PVOVUMCXSA-N. The full InChI is InChI=1S/C28H27FN2O4/c29-21-10-8-20(9-11-21)28(34)12-16-31(17-13-28)15-3-4-19-18-24-23(27(32)33)5-1-7-25(24)35-26-22(19)6-2-14-30-26/h1-2,4-11,14,34H,3,12-13,15-18H2,(H,32,33)/b19-4-.

What are the key properties of (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid?

(5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid has a molecular weight of 474.53 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 66758097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).