N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide

C26H33N3O3 — CID 50898600

IUPACN-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
SMILESCCc1ccc(CN2CCC3(CCN(C(=O)CNC(C)=O)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C26H33N3O3/c1-3-21-8-10-22(11-9-21)19-29-17-14-26(32-24-7-5-4-6-23(24)29)12-15-28(16-13-26)25(31)18-27-20(2)30/h4-11H,3,12-19H2,1-2H3,(H,27,30)
InChIKeyZZFCMBFLUIFMQK-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.54
Rot. Bonds5

About N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide

N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide (PubChem CID 50898600) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
PubChem CID50898600
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC NameN-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
SMILESCCc1ccc(CN2CCC3(CCN(C(=O)CNC(C)=O)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C26H33N3O3/c1-3-21-8-10-22(11-9-21)19-29-17-14-26(32-24-7-5-4-6-23(24)29)12-15-28(16-13-26)25(31)18-27-20(2)30/h4-11H,3,12-19H2,1-2H3,(H,27,30)
InChIKeyZZFCMBFLUIFMQK-UHFFFAOYSA-N
XLogP3.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide (CID 50898600) is N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide is CCc1ccc(CN2CCC3(CCN(C(=O)CNC(C)=O)CC3)Oc3ccccc32)cc1.
What is the InChIKey of N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
The InChIKey is ZZFCMBFLUIFMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-21-8-10-22(11-9-21)19-29-17-14-26(32-24-7-5-4-6-23(24)29)12-15-28(16-13-26)25(31)18-27-20(2)30/h4-11H,3,12-19H2,1-2H3,(H,27,30).
What are the key properties of N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide has a molecular weight of 435.57 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 50898600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).