(3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C31H34N2O3 — CID 130327652

About (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130327652) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

• Compound Name: (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
• PubChem CID: 130327652
• Molecular Formula: C31H34N2O3
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.26
• IUPAC Name: (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
• SMILES: CCCCOc1ccc(C2=N[C@]3(Cc4ccccc4)C(=O)N(CCC)Cc4ccccc4[C@@H]3O2)cc1
• InChI: InChI=1S/C31H34N2O3/c1-3-5-20-35-26-17-15-24(16-18-26)29-32-31(21-23-11-7-6-8-12-23)28(36-29)27-14-10-9-13-25(27)22-33(19-4-2)30(31)34/h6-18,28H,3-5,19-22H2,1-2H3/t28-,31-/m0/s1
• InChIKey: KEGKEEKTBAIEBN-IZEXYCQBSA-N
• XLogP: 6.12
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

The IUPAC name of (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130327652) is (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

What is the SMILES notation for (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

The canonical SMILES for (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is CCCCOc1ccc(C2=N[C@]3(Cc4ccccc4)C(=O)N(CCC)Cc4ccccc4[C@@H]3O2)cc1.

What is the InChIKey of (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

The InChIKey is KEGKEEKTBAIEBN-IZEXYCQBSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-3-5-20-35-26-17-15-24(16-18-26)29-32-31(21-23-11-7-6-8-12-23)28(36-29)27-14-10-9-13-25(27)22-33(19-4-2)30(31)34/h6-18,28H,3-5,19-22H2,1-2H3/t28-,31-/m0/s1.

What are the key properties of (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

(3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 482.62 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130327652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).