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

C35H33ClN2O2 — CID 10174990

IUPAC(11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one
SMILESO=C1c2ccccc2/C(=C/CCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C35H33ClN2O2/c36-28-18-16-27(17-19-28)35(40)20-23-37(24-21-35)22-8-14-29-30-11-4-5-13-32(30)34(39)38(25-26-9-2-1-3-10-26)33-15-7-6-12-31(29)33/h1-7,9-19,40H,8,20-25H2/b29-14-
InChIKeyFQJYVBRYJKWIAT-NUJZUDFISA-N
MW549.11 g/mol
LogP7.31
Rot. Bonds6

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

(11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one (PubChem CID 10174990) has the molecular formula C35H33ClN2O2 and a molecular weight of 549.11 g/mol. Its IUPAC name is (11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one.

Molecular Properties

Compound Name(11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one
PubChem CID10174990
Molecular FormulaC35H33ClN2O2
Molecular Weight549.11 g/mol
Exact Mass548.22
IUPAC Name(11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one
SMILESO=C1c2ccccc2/C(=C/CCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C35H33ClN2O2/c36-28-18-16-27(17-19-28)35(40)20-23-37(24-21-35)22-8-14-29-30-11-4-5-13-32(30)34(39)38(25-26-9-2-1-3-10-26)33-15-7-6-12-31(29)33/h1-7,9-19,40H,8,20-25H2/b29-14-
InChIKeyFQJYVBRYJKWIAT-NUJZUDFISA-N
XLogP7.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one?
The IUPAC name of (11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one (CID 10174990) is (11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one.
What is the SMILES notation for (11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one?
The canonical SMILES for (11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one is O=C1c2ccccc2/C(=C/CCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of (11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one?
The InChIKey is FQJYVBRYJKWIAT-NUJZUDFISA-N. The full InChI is InChI=1S/C35H33ClN2O2/c36-28-18-16-27(17-19-28)35(40)20-23-37(24-21-35)22-8-14-29-30-11-4-5-13-32(30)34(39)38(25-26-9-2-1-3-10-26)33-15-7-6-12-31(29)33/h1-7,9-19,40H,8,20-25H2/b29-14-.
What are the key properties of (11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one?
(11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one has a molecular weight of 549.11 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one is sourced from PubChem (CID 10174990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).