1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

C22H22N2O2 — CID 110235862

IUPAC1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1NC2(CCc3ccccc31)CCN(Cc1cc3ccccc3o1)C2
InChIInChI=1S/C22H22N2O2/c25-21-19-7-3-1-5-16(19)9-10-22(23-21)11-12-24(15-22)14-18-13-17-6-2-4-8-20(17)26-18/h1-8,13H,9-12,14-15H2,(H,23,25)
InChIKeySACXASMHXZMGEX-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.75
Rot. Bonds2

About 1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 110235862) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID110235862
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1NC2(CCc3ccccc31)CCN(Cc1cc3ccccc3o1)C2
InChIInChI=1S/C22H22N2O2/c25-21-19-7-3-1-5-16(19)9-10-22(23-21)11-12-24(15-22)14-18-13-17-6-2-4-8-20(17)26-18/h1-8,13H,9-12,14-15H2,(H,23,25)
InChIKeySACXASMHXZMGEX-UHFFFAOYSA-N
XLogP3.75
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (CID 110235862) is 1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is O=C1NC2(CCc3ccccc31)CCN(Cc1cc3ccccc3o1)C2.
What is the InChIKey of 1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is SACXASMHXZMGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-21-19-7-3-1-5-16(19)9-10-22(23-21)11-12-24(15-22)14-18-13-17-6-2-4-8-20(17)26-18/h1-8,13H,9-12,14-15H2,(H,23,25).
What are the key properties of 1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 110235862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).