1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone

C21H30N2O2 — CID 134791330

IUPAC1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC2(CCCN2CC2CCOCC2)C1
InChIInChI=1S/C21H30N2O2/c1-17(24)22-15-20-6-3-2-5-19(20)13-21(16-22)9-4-10-23(21)14-18-7-11-25-12-8-18/h2-3,5-6,18H,4,7-16H2,1H3
InChIKeyISIXWILCYAQZLK-UHFFFAOYSA-N
MW342.48 g/mol
LogP2.85
Rot. Bonds2

About 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone

1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone (PubChem CID 134791330) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
PubChem CID134791330
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC2(CCCN2CC2CCOCC2)C1
InChIInChI=1S/C21H30N2O2/c1-17(24)22-15-20-6-3-2-5-19(20)13-21(16-22)9-4-10-23(21)14-18-7-11-25-12-8-18/h2-3,5-6,18H,4,7-16H2,1H3
InChIKeyISIXWILCYAQZLK-UHFFFAOYSA-N
XLogP2.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone
CID 134788250
1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)ethanone
CID 134788273
N-[2-oxo-2-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethyl]acetamide
CID 134787720
1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
CID 155900251
2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one
CID 134788644
N-[2-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]-2-oxoethyl]acetamide
CID 134791012
1-(2-benzoylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]-1'-yl)ethanone
CID 134790826
1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
CID 134790197
1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)propan-1-one
CID 134789096
(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-phenylmethanone
CID 155901303
1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 95853993
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 155899632

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone?
The IUPAC name of 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone (CID 134791330) is 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone?
The canonical SMILES for 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone is CC(=O)N1Cc2ccccc2CC2(CCCN2CC2CCOCC2)C1.
What is the InChIKey of 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone?
The InChIKey is ISIXWILCYAQZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-17(24)22-15-20-6-3-2-5-19(20)13-21(16-22)9-4-10-23(21)14-18-7-11-25-12-8-18/h2-3,5-6,18H,4,7-16H2,1H3.
What are the key properties of 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone?
1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone has a molecular weight of 342.48 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone is sourced from PubChem (CID 134791330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).