11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one

C27H26ClN3O2 — CID 66759049

IUPAC11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one
SMILESO=C1Nc2ncccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C27H26ClN3O2/c28-20-11-9-19(10-12-20)27(33)13-17-31(18-14-27)16-4-8-21-22-5-1-2-6-24(22)26(32)30-25-23(21)7-3-15-29-25/h1-3,5-12,15,33H,4,13-14,16-18H2,(H,29,30,32)
InChIKeyJFJJWKSQFWJHRF-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.11
Rot. Bonds4

About 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one

11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one (PubChem CID 66759049) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one.

Molecular Properties

Compound Name11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one
PubChem CID66759049
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one
SMILESO=C1Nc2ncccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C27H26ClN3O2/c28-20-11-9-19(10-12-20)27(33)13-17-31(18-14-27)16-4-8-21-22-5-1-2-6-24(22)26(32)30-25-23(21)7-3-15-29-25/h1-3,5-12,15,33H,4,13-14,16-18H2,(H,29,30,32)
InChIKeyJFJJWKSQFWJHRF-UHFFFAOYSA-N
XLogP5.11
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one?
The IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one (CID 66759049) is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one.
What is the SMILES notation for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one?
The canonical SMILES for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one is O=C1Nc2ncccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21.
What is the InChIKey of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one?
The InChIKey is JFJJWKSQFWJHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c28-20-11-9-19(10-12-20)27(33)13-17-31(18-14-27)16-4-8-21-22-5-1-2-6-24(22)26(32)30-25-23(21)7-3-15-29-25/h1-3,5-12,15,33H,4,13-14,16-18H2,(H,29,30,32).
What are the key properties of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one?
11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one has a molecular weight of 459.98 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-pyrido[2,3-c][2]benzazepin-6-one is sourced from PubChem (CID 66759049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).