4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid

C26H32N2O3 — CID 134788089

IUPAC4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCN(CCc3ccccc3)C2)C1
InChIInChI=1S/C26H32N2O3/c29-24(11-12-25(30)31)28-18-23-10-5-4-9-22(23)17-26(20-28)14-6-15-27(19-26)16-13-21-7-2-1-3-8-21/h1-5,7-10H,6,11-20H2,(H,30,31)
InChIKeyFLSUJKRRUFDLBN-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.76
Rot. Bonds6

About 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid

4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid (PubChem CID 134788089) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid
PubChem CID134788089
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCN(CCc3ccccc3)C2)C1
InChIInChI=1S/C26H32N2O3/c29-24(11-12-25(30)31)28-18-23-10-5-4-9-22(23)17-26(20-28)14-6-15-27(19-26)16-13-21-7-2-1-3-8-21/h1-5,7-10H,6,11-20H2,(H,30,31)
InChIKeyFLSUJKRRUFDLBN-UHFFFAOYSA-N
XLogP3.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid (CID 134788089) is 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid is O=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCN(CCc3ccccc3)C2)C1.
What is the InChIKey of 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid?
The InChIKey is FLSUJKRRUFDLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c29-24(11-12-25(30)31)28-18-23-10-5-4-9-22(23)17-26(20-28)14-6-15-27(19-26)16-13-21-7-2-1-3-8-21/h1-5,7-10H,6,11-20H2,(H,30,31).
What are the key properties of 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid?
4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid has a molecular weight of 420.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid is sourced from PubChem (CID 134788089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).