1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone

C16H22N2O2 — CID 82626141

IUPAC1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone
SMILESCOc1cccc2c1N(C(C)=O)CCCC21CCNC1
InChIInChI=1S/C16H22N2O2/c1-12(19)18-10-4-7-16(8-9-17-11-16)13-5-3-6-14(20-2)15(13)18/h3,5-6,17H,4,7-11H2,1-2H3
InChIKeyQOMORDFPWUCCNW-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.07
Rot. Bonds1

About 1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone

1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone (PubChem CID 82626141) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone.

Molecular Properties

Compound Name1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone
PubChem CID82626141
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone
SMILESCOc1cccc2c1N(C(C)=O)CCCC21CCNC1
InChIInChI=1S/C16H22N2O2/c1-12(19)18-10-4-7-16(8-9-17-11-16)13-5-3-6-14(20-2)15(13)18/h3,5-6,17H,4,7-11H2,1-2H3
InChIKeyQOMORDFPWUCCNW-UHFFFAOYSA-N
XLogP2.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone?
The IUPAC name of 1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone (CID 82626141) is 1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone.
What is the SMILES notation for 1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone?
The canonical SMILES for 1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone is COc1cccc2c1N(C(C)=O)CCCC21CCNC1.
What is the InChIKey of 1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone?
The InChIKey is QOMORDFPWUCCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(19)18-10-4-7-16(8-9-17-11-16)13-5-3-6-14(20-2)15(13)18/h3,5-6,17H,4,7-11H2,1-2H3.
What are the key properties of 1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone?
1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone is sourced from PubChem (CID 82626141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).