1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one

C19H20BrN3O — CID 134788485

IUPAC1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCCN2Cc1cccc(Br)n1
InChIInChI=1S/C19H20BrN3O/c20-17-8-3-7-16(22-17)13-23-10-4-9-19(23)11-14-5-1-2-6-15(14)12-21-18(19)24/h1-3,5-8H,4,9-13H2,(H,21,24)
InChIKeySWIUNIDHVGMCMK-UHFFFAOYSA-N
MW386.29 g/mol
LogP3.05
Rot. Bonds2

About 1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one

1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one (PubChem CID 134788485) has the molecular formula C19H20BrN3O and a molecular weight of 386.29 g/mol. Its IUPAC name is 1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one
PubChem CID134788485
Molecular FormulaC19H20BrN3O
Molecular Weight386.29 g/mol
Exact Mass385.08
IUPAC Name1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCCN2Cc1cccc(Br)n1
InChIInChI=1S/C19H20BrN3O/c20-17-8-3-7-16(22-17)13-23-10-4-9-19(23)11-14-5-1-2-6-15(14)12-21-18(19)24/h1-3,5-8H,4,9-13H2,(H,21,24)
InChIKeySWIUNIDHVGMCMK-UHFFFAOYSA-N
XLogP3.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one?
The IUPAC name of 1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one (CID 134788485) is 1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one?
The canonical SMILES for 1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one is O=C1NCc2ccccc2CC12CCCN2Cc1cccc(Br)n1.
What is the InChIKey of 1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one?
The InChIKey is SWIUNIDHVGMCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O/c20-17-8-3-7-16(22-17)13-23-10-4-9-19(23)11-14-5-1-2-6-15(14)12-21-18(19)24/h1-3,5-8H,4,9-13H2,(H,21,24).
What are the key properties of 1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one?
1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one has a molecular weight of 386.29 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(6-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one is sourced from PubChem (CID 134788485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).