[8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate

C33H45N3O4 — CID 69489417

About [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate

[8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate (PubChem CID 69489417) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate.

Molecular Properties

• Compound Name: [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate
• PubChem CID: 69489417
• Molecular Formula: C33H45N3O4
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.34
• IUPAC Name: [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate
• SMILES: CCN(CC)c1ccc2c(c1)OC(C(C)C)C(=O)N(C1CCCc3ccccc31)C2OC(=O)NC1CCCCC1
• InChI: InChI=1S/C33H45N3O4/c1-5-35(6-2)25-19-20-27-29(21-25)39-30(22(3)4)31(37)36(28-18-12-14-23-13-10-11-17-26(23)28)32(27)40-33(38)34-24-15-8-7-9-16-24/h10-11,13,17,19-22,24,28,30,32H,5-9,12,14-16,18H2,1-4H3,(H,34,38)
• InChIKey: WWXKBXAONUYNSJ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate?

The IUPAC name of [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate (CID 69489417) is [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate.

What is the SMILES notation for [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate?

The canonical SMILES for [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate is CCN(CC)c1ccc2c(c1)OC(C(C)C)C(=O)N(C1CCCc3ccccc31)C2OC(=O)NC1CCCCC1.

What is the InChIKey of [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate?

The InChIKey is WWXKBXAONUYNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-5-35(6-2)25-19-20-27-29(21-25)39-30(22(3)4)31(37)36(28-18-12-14-23-13-10-11-17-26(23)28)32(27)40-33(38)34-24-15-8-7-9-16-24/h10-11,13,17,19-22,24,28,30,32H,5-9,12,14-16,18H2,1-4H3,(H,34,38).

What are the key properties of [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate?

[8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate has a molecular weight of 547.74 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-5-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 69489417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).