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

C22H32N2O2 — CID 134788250

IUPAC1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C22H32N2O2/c1-18(25)24-15-21-6-3-2-5-20(21)13-22(17-24)9-4-10-23(16-22)14-19-7-11-26-12-8-19/h2-3,5-6,19H,4,7-17H2,1H3
InChIKeyGYOQPNNWDLTWAT-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.10
Rot. Bonds2

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

1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone (PubChem CID 134788250) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone
PubChem CID134788250
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C22H32N2O2/c1-18(25)24-15-21-6-3-2-5-20(21)13-22(17-24)9-4-10-23(16-22)14-19-7-11-26-12-8-19/h2-3,5-6,19H,4,7-17H2,1H3
InChIKeyGYOQPNNWDLTWAT-UHFFFAOYSA-N
XLogP3.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone?
The IUPAC name of 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone (CID 134788250) is 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone?
The canonical SMILES for 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone is CC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCOCC3)C2)C1.
What is the InChIKey of 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone?
The InChIKey is GYOQPNNWDLTWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-18(25)24-15-21-6-3-2-5-20(21)13-22(17-24)9-4-10-23(16-22)14-19-7-11-26-12-8-19/h2-3,5-6,19H,4,7-17H2,1H3.
What are the key properties of 1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone?
1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone has a molecular weight of 356.51 g/mol, XLogP of 3.10, 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-4,3'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 134788250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).