2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide

C32H36N4O5 — CID 130327811

IUPAC2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide
SMILESNCCOCCOCCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C32H36N4O5/c33-15-17-39-19-20-40-18-16-34-28(37)23-36-22-26-13-7-8-14-27(26)29-32(31(36)38,21-24-9-3-1-4-10-24)35-30(41-29)25-11-5-2-6-12-25/h1-14,29H,15-23,33H2,(H,34,37)/t29-,32-/m0/s1
InChIKeyFXHNYJLJQOULQZ-NYDCQLBNSA-N
MW556.66 g/mol
LogP2.64
Rot. Bonds13

About 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide

2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide (PubChem CID 130327811) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide
PubChem CID130327811
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Name2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide
SMILESNCCOCCOCCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C32H36N4O5/c33-15-17-39-19-20-40-18-16-34-28(37)23-36-22-26-13-7-8-14-27(26)29-32(31(36)38,21-24-9-3-1-4-10-24)35-30(41-29)25-11-5-2-6-12-25/h1-14,29H,15-23,33H2,(H,34,37)/t29-,32-/m0/s1
InChIKeyFXHNYJLJQOULQZ-NYDCQLBNSA-N
XLogP2.64
TPSA115.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?
The IUPAC name of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide (CID 130327811) is 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide is NCCOCCOCCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?
The InChIKey is FXHNYJLJQOULQZ-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H36N4O5/c33-15-17-39-19-20-40-18-16-34-28(37)23-36-22-26-13-7-8-14-27(26)29-32(31(36)38,21-24-9-3-1-4-10-24)35-30(41-29)25-11-5-2-6-12-25/h1-14,29H,15-23,33H2,(H,34,37)/t29-,32-/m0/s1.
What are the key properties of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?
2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide has a molecular weight of 556.66 g/mol, XLogP of 2.64, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide is sourced from PubChem (CID 130327811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).