2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione

C24H27ClN2O4 — CID 139800133

IUPAC2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione
SMILESO=C1NC(=O)C(CCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C24H27ClN2O4/c25-18-10-8-17(9-11-18)24(30)12-15-27(16-13-24)14-4-3-7-21-23(29)26-22(28)19-5-1-2-6-20(19)31-21/h1-2,5-6,8-11,21,30H,3-4,7,12-16H2,(H,26,28,29)
InChIKeyNJYCVTGQRNGBRP-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione

2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione (PubChem CID 139800133) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione
PubChem CID139800133
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione
SMILESO=C1NC(=O)C(CCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C24H27ClN2O4/c25-18-10-8-17(9-11-18)24(30)12-15-27(16-13-24)14-4-3-7-21-23(29)26-22(28)19-5-1-2-6-20(19)31-21/h1-2,5-6,8-11,21,30H,3-4,7,12-16H2,(H,26,28,29)
InChIKeyNJYCVTGQRNGBRP-UHFFFAOYSA-N
XLogP3.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione (CID 139800133) is 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione is O=C1NC(=O)C(CCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)Oc2ccccc21.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione?
The InChIKey is NJYCVTGQRNGBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c25-18-10-8-17(9-11-18)24(30)12-15-27(16-13-24)14-4-3-7-21-23(29)26-22(28)19-5-1-2-6-20(19)31-21/h1-2,5-6,8-11,21,30H,3-4,7,12-16H2,(H,26,28,29).
What are the key properties of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione?
2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione has a molecular weight of 442.94 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione is sourced from PubChem (CID 139800133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).