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

C23H26N2O4 — CID 110235899

IUPAC1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESCOc1ccc(OC)c(CC(=O)N2CCC3(CCc4ccccc4C(=O)N3)C2)c1
InChIInChI=1S/C23H26N2O4/c1-28-18-7-8-20(29-2)17(13-18)14-21(26)25-12-11-23(15-25)10-9-16-5-3-4-6-19(16)22(27)24-23/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)
InChIKeyGAOXEKFGQHIOEP-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.59
Rot. Bonds4

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

1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 110235899) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID110235899
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESCOc1ccc(OC)c(CC(=O)N2CCC3(CCc4ccccc4C(=O)N3)C2)c1
InChIInChI=1S/C23H26N2O4/c1-28-18-7-8-20(29-2)17(13-18)14-21(26)25-12-11-23(15-25)10-9-16-5-3-4-6-19(16)22(27)24-23/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)
InChIKeyGAOXEKFGQHIOEP-UHFFFAOYSA-N
XLogP2.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1'-[2-(3-methoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92599236
1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235655
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254
1'-[4-(2-oxopyrrolidin-1-yl)butanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235907
(3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
CID 95797071
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
(3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92576137
1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235882
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235983
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56743458

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (CID 110235899) is 1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is COc1ccc(OC)c(CC(=O)N2CCC3(CCc4ccccc4C(=O)N3)C2)c1.
What is the InChIKey of 1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is GAOXEKFGQHIOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-28-18-7-8-20(29-2)17(13-18)14-21(26)25-12-11-23(15-25)10-9-16-5-3-4-6-19(16)22(27)24-23/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27).
What are the key properties of 1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 394.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 110235899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).