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

C27H27FN2O3 — CID 66758182

IUPAC(5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol
SMILESOc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(F)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C27H27FN2O3/c28-21-10-8-20(9-11-21)27(32)12-16-30(17-13-27)15-3-4-19-18-23-24(31)6-1-7-25(23)33-26-22(19)5-2-14-29-26/h1-2,4-11,14,31-32H,3,12-13,15-18H2/b19-4-
InChIKeyXZGDRKYYZVSMSS-PVOVUMCXSA-N
MW446.52 g/mol
LogP5.03
Rot. Bonds4

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

(5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol (PubChem CID 66758182) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol.

Molecular Properties

Compound Name(5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol
PubChem CID66758182
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name(5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol
SMILESOc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(F)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C27H27FN2O3/c28-21-10-8-20(9-11-21)27(32)12-16-30(17-13-27)15-3-4-19-18-23-24(31)6-1-7-25(23)33-26-22(19)5-2-14-29-26/h1-2,4-11,14,31-32H,3,12-13,15-18H2/b19-4-
InChIKeyXZGDRKYYZVSMSS-PVOVUMCXSA-N
XLogP5.03
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pyridin-7-ol?
The IUPAC name of (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol (CID 66758182) is (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol.
What is the SMILES notation for (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol?
The canonical SMILES for (5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol is Oc1cccc2c1C/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]pyridin-7-ol?
The InChIKey is XZGDRKYYZVSMSS-PVOVUMCXSA-N. The full InChI is InChI=1S/C27H27FN2O3/c28-21-10-8-20(9-11-21)27(32)12-16-30(17-13-27)15-3-4-19-18-23-24(31)6-1-7-25(23)33-26-22(19)5-2-14-29-26/h1-2,4-11,14,31-32H,3,12-13,15-18H2/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]pyridin-7-ol?
(5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-ol has a molecular weight of 446.52 g/mol, XLogP of 5.03, 4 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]pyridin-7-ol is sourced from PubChem (CID 66758182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).