4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide

C24H23N3O4 — CID 25189530

IUPAC4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide
SMILESCN(C)CCOc1ccc2c(c1)C(c1ccc(C(=O)NO)cc1)=Nc1ccccc1O2
InChIInChI=1S/C24H23N3O4/c1-27(2)13-14-30-18-11-12-21-19(15-18)23(25-20-5-3-4-6-22(20)31-21)16-7-9-17(10-8-16)24(28)26-29/h3-12,15,29H,13-14H2,1-2H3,(H,26,28)
InChIKeyPBPPCJHSWQCENE-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.02
Rot. Bonds6

About 4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide

4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide (PubChem CID 25189530) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide
PubChem CID25189530
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide
SMILESCN(C)CCOc1ccc2c(c1)C(c1ccc(C(=O)NO)cc1)=Nc1ccccc1O2
InChIInChI=1S/C24H23N3O4/c1-27(2)13-14-30-18-11-12-21-19(15-18)23(25-20-5-3-4-6-22(20)31-21)16-7-9-17(10-8-16)24(28)26-29/h3-12,15,29H,13-14H2,1-2H3,(H,26,28)
InChIKeyPBPPCJHSWQCENE-UHFFFAOYSA-N
XLogP4.02
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide?
The IUPAC name of 4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide (CID 25189530) is 4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide?
The canonical SMILES for 4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide is CN(C)CCOc1ccc2c(c1)C(c1ccc(C(=O)NO)cc1)=Nc1ccccc1O2.
What is the InChIKey of 4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide?
The InChIKey is PBPPCJHSWQCENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-27(2)13-14-30-18-11-12-21-19(15-18)23(25-20-5-3-4-6-22(20)31-21)16-7-9-17(10-8-16)24(28)26-29/h3-12,15,29H,13-14H2,1-2H3,(H,26,28).
What are the key properties of 4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide?
4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide has a molecular weight of 417.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-(dimethylamino)ethoxy]benzo[b][1,4]benzoxazepin-6-yl]-N-hydroxybenzamide is sourced from PubChem (CID 25189530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).