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

C20H21BrN2O — CID 134788937

IUPAC1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCN(Cc1ccccc1Br)C2
InChIInChI=1S/C20H21BrN2O/c21-18-8-4-3-7-17(18)13-23-10-9-20(14-23)11-15-5-1-2-6-16(15)12-22-19(20)24/h1-8H,9-14H2,(H,22,24)
InChIKeyNKXKRQYISJBYDQ-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.51
Rot. Bonds2

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

1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one (PubChem CID 134788937) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is 1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
PubChem CID134788937
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCN(Cc1ccccc1Br)C2
InChIInChI=1S/C20H21BrN2O/c21-18-8-4-3-7-17(18)13-23-10-9-20(14-23)11-15-5-1-2-6-16(15)12-22-19(20)24/h1-8H,9-14H2,(H,22,24)
InChIKeyNKXKRQYISJBYDQ-UHFFFAOYSA-N
XLogP3.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one (CID 134788937) is 1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one is O=C1NCc2ccccc2CC12CCN(Cc1ccccc1Br)C2.
What is the InChIKey of 1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The InChIKey is NKXKRQYISJBYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O/c21-18-8-4-3-7-17(18)13-23-10-9-20(14-23)11-15-5-1-2-6-16(15)12-22-19(20)24/h1-8H,9-14H2,(H,22,24).
What are the key properties of 1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one has a molecular weight of 385.31 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one is sourced from PubChem (CID 134788937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).