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

C25H36N2O2 — CID 134789782

IUPACcyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone
SMILESO=C(C1CCCC1)N1Cc2ccccc2CC2(CCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C25H36N2O2/c28-24(21-5-1-2-6-21)27-17-23-8-4-3-7-22(23)15-25(19-27)11-12-26(18-25)16-20-9-13-29-14-10-20/h3-4,7-8,20-21H,1-2,5-6,9-19H2
InChIKeyDSYFJHZVQAURMD-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.88
Rot. Bonds3

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

cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone (PubChem CID 134789782) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone
PubChem CID134789782
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Namecyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone
SMILESO=C(C1CCCC1)N1Cc2ccccc2CC2(CCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C25H36N2O2/c28-24(21-5-1-2-6-21)27-17-23-8-4-3-7-22(23)15-25(19-27)11-12-26(18-25)16-20-9-13-29-14-10-20/h3-4,7-8,20-21H,1-2,5-6,9-19H2
InChIKeyDSYFJHZVQAURMD-UHFFFAOYSA-N
XLogP3.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone?
The IUPAC name of cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone (CID 134789782) is cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone.
What is the SMILES notation for cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone?
The canonical SMILES for cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone is O=C(C1CCCC1)N1Cc2ccccc2CC2(CCN(CC3CCOCC3)C2)C1.
What is the InChIKey of cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone?
The InChIKey is DSYFJHZVQAURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c28-24(21-5-1-2-6-21)27-17-23-8-4-3-7-22(23)15-25(19-27)11-12-26(18-25)16-20-9-13-29-14-10-20/h3-4,7-8,20-21H,1-2,5-6,9-19H2.
What are the key properties of cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone?
cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone has a molecular weight of 396.58 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]methanone is sourced from PubChem (CID 134789782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).