N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide

C24H23ClN2O3 — CID 26277902

IUPACN-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cc1
InChIInChI=1S/C24H23ClN2O3/c1-16(28)26-22-7-5-17(6-8-22)14-27-9-10-30-24-20(15-27)11-19(13-23(24)29)18-3-2-4-21(25)12-18/h2-8,11-13,29H,9-10,14-15H2,1H3,(H,26,28)
InChIKeyLSPYMLZRIKIQEQ-UHFFFAOYSA-N
MW422.91 g/mol
LogP5.07
Rot. Bonds4

About N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide

N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide (PubChem CID 26277902) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
PubChem CID26277902
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC NameN-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cc1
InChIInChI=1S/C24H23ClN2O3/c1-16(28)26-22-7-5-17(6-8-22)14-27-9-10-30-24-20(15-27)11-19(13-23(24)29)18-3-2-4-21(25)12-18/h2-8,11-13,29H,9-10,14-15H2,1H3,(H,26,28)
InChIKeyLSPYMLZRIKIQEQ-UHFFFAOYSA-N
XLogP5.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide (CID 26277902) is N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cc1.
What is the InChIKey of N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide?
The InChIKey is LSPYMLZRIKIQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-16(28)26-22-7-5-17(6-8-22)14-27-9-10-30-24-20(15-27)11-19(13-23(24)29)18-3-2-4-21(25)12-18/h2-8,11-13,29H,9-10,14-15H2,1H3,(H,26,28).
What are the key properties of N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide?
N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide has a molecular weight of 422.91 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 26277902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).