N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide

C26H33N3O3 — CID 50898433

IUPACN-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCC2(CC1)CCN(CCCc1ccccc1)c1ccccc1O2
InChIInChI=1S/C26H33N3O3/c1-21(30)27-20-25(31)29-18-14-26(15-19-29)13-17-28(23-11-5-6-12-24(23)32-26)16-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12H,7,10,13-20H2,1H3,(H,27,30)
InChIKeyHXUBGAMLBFFFNF-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.41
Rot. Bonds6

About N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide

N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide (PubChem CID 50898433) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide
PubChem CID50898433
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC NameN-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCC2(CC1)CCN(CCCc1ccccc1)c1ccccc1O2
InChIInChI=1S/C26H33N3O3/c1-21(30)27-20-25(31)29-18-14-26(15-19-29)13-17-28(23-11-5-6-12-24(23)32-26)16-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12H,7,10,13-20H2,1H3,(H,27,30)
InChIKeyHXUBGAMLBFFFNF-UHFFFAOYSA-N
XLogP3.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide?
The IUPAC name of N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide (CID 50898433) is N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide?
The canonical SMILES for N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide is CC(=O)NCC(=O)N1CCC2(CC1)CCN(CCCc1ccccc1)c1ccccc1O2.
What is the InChIKey of N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide?
The InChIKey is HXUBGAMLBFFFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-21(30)27-20-25(31)29-18-14-26(15-19-29)13-17-28(23-11-5-6-12-24(23)32-26)16-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12H,7,10,13-20H2,1H3,(H,27,30).
What are the key properties of N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide?
N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide has a molecular weight of 435.57 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[5-(3-phenylpropyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide is sourced from PubChem (CID 50898433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).