1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone

C31H41N3O3 — CID 71521310

About 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone

1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 71521310) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 71521310
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC1C(=O)N1CCC2(CC1)CCN(Cc1ccc(C(C)(C)C)cc1)c1ccccc1O2
• InChI: InChI=1S/C31H41N3O3/c1-23(35)34-18-7-9-27(34)29(36)32-19-15-31(16-20-32)17-21-33(26-8-5-6-10-28(26)37-31)22-24-11-13-25(14-12-24)30(2,3)4/h5-6,8,10-14,27H,7,9,15-22H2,1-4H3
• InChIKey: FIPHURAADPUXDU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone (CID 71521310) is 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1C(=O)N1CCC2(CC1)CCN(Cc1ccc(C(C)(C)C)cc1)c1ccccc1O2.

What is the InChIKey of 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone?

The InChIKey is FIPHURAADPUXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-23(35)34-18-7-9-27(34)29(36)32-19-15-31(16-20-32)17-21-33(26-8-5-6-10-28(26)37-31)22-24-11-13-25(14-12-24)30(2,3)4/h5-6,8,10-14,27H,7,9,15-22H2,1-4H3.

What are the key properties of 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone?

1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 503.69 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71521310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).