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

C32H35ClN2O2 — CID 10174631

IUPAC(11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one
SMILESCCCCN1C(=O)c2ccccc2/C(=C\CCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C32H35ClN2O2/c1-2-3-21-35-30-13-7-6-10-28(30)26(27-9-4-5-11-29(27)31(35)36)12-8-20-34-22-18-32(37,19-23-34)24-14-16-25(33)17-15-24/h4-7,9-17,37H,2-3,8,18-23H2,1H3/b26-12+
InChIKeyXGRHNXFRLGBJLV-RPPGKUMJSA-N
MW515.10 g/mol
LogP6.91
Rot. Bonds7

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

(11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one (PubChem CID 10174631) has the molecular formula C32H35ClN2O2 and a molecular weight of 515.10 g/mol. Its IUPAC name is (11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one.

Molecular Properties

Compound Name(11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one
PubChem CID10174631
Molecular FormulaC32H35ClN2O2
Molecular Weight515.10 g/mol
Exact Mass514.24
IUPAC Name(11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one
SMILESCCCCN1C(=O)c2ccccc2/C(=C\CCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C32H35ClN2O2/c1-2-3-21-35-30-13-7-6-10-28(30)26(27-9-4-5-11-29(27)31(35)36)12-8-20-34-22-18-32(37,19-23-34)24-14-16-25(33)17-15-24/h4-7,9-17,37H,2-3,8,18-23H2,1H3/b26-12+
InChIKeyXGRHNXFRLGBJLV-RPPGKUMJSA-N
XLogP6.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one?
The IUPAC name of (11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one (CID 10174631) is (11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one.
What is the SMILES notation for (11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one?
The canonical SMILES for (11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one is CCCCN1C(=O)c2ccccc2/C(=C\CCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21.
What is the InChIKey of (11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one?
The InChIKey is XGRHNXFRLGBJLV-RPPGKUMJSA-N. The full InChI is InChI=1S/C32H35ClN2O2/c1-2-3-21-35-30-13-7-6-10-28(30)26(27-9-4-5-11-29(27)31(35)36)12-8-20-34-22-18-32(37,19-23-34)24-14-16-25(33)17-15-24/h4-7,9-17,37H,2-3,8,18-23H2,1H3/b26-12+.
What are the key properties of (11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one?
(11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one has a molecular weight of 515.10 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one is sourced from PubChem (CID 10174631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).