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

C21H31N3O — CID 134788409

IUPAC1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCNC3)C2)C1
InChIInChI=1S/C21H31N3O/c1-17(25)24-14-20-6-3-2-5-19(20)11-21(16-24)8-4-10-23(15-21)13-18-7-9-22-12-18/h2-3,5-6,18,22H,4,7-16H2,1H3
InChIKeyWBOMRUHYPPHXDL-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.28
Rot. Bonds2

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

1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone (PubChem CID 134788409) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone
PubChem CID134788409
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCNC3)C2)C1
InChIInChI=1S/C21H31N3O/c1-17(25)24-14-20-6-3-2-5-19(20)11-21(16-24)8-4-10-23(15-21)13-18-7-9-22-12-18/h2-3,5-6,18,22H,4,7-16H2,1H3
InChIKeyWBOMRUHYPPHXDL-UHFFFAOYSA-N
XLogP2.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone?
The IUPAC name of 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone (CID 134788409) is 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone?
The canonical SMILES for 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone is CC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCNC3)C2)C1.
What is the InChIKey of 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone?
The InChIKey is WBOMRUHYPPHXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-17(25)24-14-20-6-3-2-5-19(20)11-21(16-24)8-4-10-23(15-21)13-18-7-9-22-12-18/h2-3,5-6,18,22H,4,7-16H2,1H3.
What are the key properties of 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone?
1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone has a molecular weight of 341.50 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 134788409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).