(11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one

C31H33ClN2O3 — CID 10152543

IUPAC(11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one
SMILESO=C1c2ccccc2/C(=C\CCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2N1CCCO
InChIInChI=1S/C31H33ClN2O3/c32-24-14-12-23(13-15-24)31(37)16-20-33(21-17-31)18-5-10-25-26-7-1-2-9-28(26)30(36)34(19-6-22-35)29-11-4-3-8-27(25)29/h1-4,7-15,35,37H,5-6,16-22H2/b25-10+
InChIKeyPNQIGEWHZQGZSH-KIBLKLHPSA-N
MW517.07 g/mol
LogP5.49
Rot. Bonds7

About (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one

(11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one (PubChem CID 10152543) has the molecular formula C31H33ClN2O3 and a molecular weight of 517.07 g/mol. Its IUPAC name is (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one.

Molecular Properties

Compound Name(11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one
PubChem CID10152543
Molecular FormulaC31H33ClN2O3
Molecular Weight517.07 g/mol
Exact Mass516.22
IUPAC Name(11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one
SMILESO=C1c2ccccc2/C(=C\CCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2N1CCCO
InChIInChI=1S/C31H33ClN2O3/c32-24-14-12-23(13-15-24)31(37)16-20-33(21-17-31)18-5-10-25-26-7-1-2-9-28(26)30(36)34(19-6-22-35)29-11-4-3-8-27(25)29/h1-4,7-15,35,37H,5-6,16-22H2/b25-10+
InChIKeyPNQIGEWHZQGZSH-KIBLKLHPSA-N
XLogP5.49
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one 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 (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one?
The IUPAC name of (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one (CID 10152543) is (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one.
What is the SMILES notation for (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one?
The canonical SMILES for (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one is O=C1c2ccccc2/C(=C\CCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2N1CCCO.
What is the InChIKey of (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one?
The InChIKey is PNQIGEWHZQGZSH-KIBLKLHPSA-N. The full InChI is InChI=1S/C31H33ClN2O3/c32-24-14-12-23(13-15-24)31(37)16-20-33(21-17-31)18-5-10-25-26-7-1-2-9-28(26)30(36)34(19-6-22-35)29-11-4-3-8-27(25)29/h1-4,7-15,35,37H,5-6,16-22H2/b25-10+.
What are the key properties of (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one?
(11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one has a molecular weight of 517.07 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one is sourced from PubChem (CID 10152543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).