1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione

C22H25NO4 — CID 56715908

IUPAC1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
SMILESCC(=O)C(C)CC(=O)N1CCOc2c(O)cc(-c3ccccc3C)cc2C1
InChIInChI=1S/C22H25NO4/c1-14-6-4-5-7-19(14)17-11-18-13-23(21(26)10-15(2)16(3)24)8-9-27-22(18)20(25)12-17/h4-7,11-12,15,25H,8-10,13H2,1-3H3
InChIKeyGRUHQLNYGIKTAP-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.70
Rot. Bonds4

About 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione

1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione (PubChem CID 56715908) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione.

Molecular Properties

Compound Name1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
PubChem CID56715908
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
SMILESCC(=O)C(C)CC(=O)N1CCOc2c(O)cc(-c3ccccc3C)cc2C1
InChIInChI=1S/C22H25NO4/c1-14-6-4-5-7-19(14)17-11-18-13-23(21(26)10-15(2)16(3)24)8-9-27-22(18)20(25)12-17/h4-7,11-12,15,25H,8-10,13H2,1-3H3
InChIKeyGRUHQLNYGIKTAP-UHFFFAOYSA-N
XLogP3.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione?
The IUPAC name of 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione (CID 56715908) is 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione.
What is the SMILES notation for 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione?
The canonical SMILES for 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione is CC(=O)C(C)CC(=O)N1CCOc2c(O)cc(-c3ccccc3C)cc2C1.
What is the InChIKey of 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione?
The InChIKey is GRUHQLNYGIKTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14-6-4-5-7-19(14)17-11-18-13-23(21(26)10-15(2)16(3)24)8-9-27-22(18)20(25)12-17/h4-7,11-12,15,25H,8-10,13H2,1-3H3.
What are the key properties of 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione?
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione has a molecular weight of 367.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione is sourced from PubChem (CID 56715908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).