3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane

C37H52N4O5 — CID 143679472

About 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane

3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane (PubChem CID 143679472) has the molecular formula C37H52N4O5 and a molecular weight of 632.85 g/mol. Its IUPAC name is 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane.

Molecular Properties

• Compound Name: 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane
• PubChem CID: 143679472
• Molecular Formula: C37H52N4O5
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.39
• IUPAC Name: 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane
• SMILES: CC.CC.CC.CCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CCC2.CCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CCO2
• InChI: InChI=1S/C16H18N2O2.C15H16N2O3.3C2H6/c1-2-10-5-6-11-4-3-7-18(9-12(11)8-10)14-13(17)15(19)16(14)20;1-2-9-3-4-11-10(7-9)8-17(5-6-20-11)13-12(16)14(18)15(13)19;3*1-2/h5-6,8H,2-4,7,9,17H2,1H3;3-4,7H,2,5-6,8,16H2,1H3;3*1-2H3
• InChIKey: XJDZLKAACGREGT-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 136.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane?

The IUPAC name of 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane (CID 143679472) is 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane.

What is the SMILES notation for 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane?

The canonical SMILES for 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane is CC.CC.CC.CCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CCC2.CCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CCO2.

What is the InChIKey of 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane?

The InChIKey is XJDZLKAACGREGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.C15H16N2O3.3C2H6/c1-2-10-5-6-11-4-3-7-18(9-12(11)8-10)14-13(17)15(19)16(14)20;1-2-9-3-4-11-10(7-9)8-17(5-6-20-11)13-12(16)14(18)15(13)19;3*1-2/h5-6,8H,2-4,7,9,17H2,1H3;3-4,7H,2,5-6,8,16H2,1H3;3*1-2H3.

What are the key properties of 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane?

3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane has a molecular weight of 632.85 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane is sourced from PubChem (CID 143679472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).