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

C22H25ClN2O — CID 118740598

IUPAC2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone
SMILESCN1CCC2(Cc3ccccc3CN(C(=O)Cc3cccc(Cl)c3)C2)C1
InChIInChI=1S/C22H25ClN2O/c1-24-10-9-22(15-24)13-18-6-2-3-7-19(18)14-25(16-22)21(26)12-17-5-4-8-20(23)11-17/h2-8,11H,9-10,12-16H2,1H3
InChIKeyCEUDBFYIGUKTLN-UHFFFAOYSA-N
MW368.91 g/mol
LogP3.79
Rot. Bonds2

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

2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone (PubChem CID 118740598) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone
PubChem CID118740598
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone
SMILESCN1CCC2(Cc3ccccc3CN(C(=O)Cc3cccc(Cl)c3)C2)C1
InChIInChI=1S/C22H25ClN2O/c1-24-10-9-22(15-24)13-18-6-2-3-7-19(18)14-25(16-22)21(26)12-17-5-4-8-20(23)11-17/h2-8,11H,9-10,12-16H2,1H3
InChIKeyCEUDBFYIGUKTLN-UHFFFAOYSA-N
XLogP3.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-chloro-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 46890440
1-{[1-(4-Chlorophenyl)cyclopropyl]carbonyl}-2-phenylpyrrolidine
CID 11595023
1-{[1-(4-Chlorophenyl)cyclopropyl]carbonyl}-3-(2-methylphenyl)pyrrolidine
CID 11609792
[1-(4-Chlorophenyl)cyclopropyl]-[3-(2,6-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 11638939
[1-(4-Chlorophenyl)cyclopropyl]-[3-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 11667635
3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573206
(R)-3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 44395278
(3R,5S)-5-(3-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565153
[2-chloro-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 46890484
Azepan-1-yl-[1-(4-chlorophenyl)cyclohexyl]methanone
CID 66662277
1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-methyl-4-phenyl-2H-pyrrol-5-one
CID 15754263
(4R,5S)-5-(3-Chloro-benzyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44398131

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone (CID 118740598) is 2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone is CN1CCC2(Cc3ccccc3CN(C(=O)Cc3cccc(Cl)c3)C2)C1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone?
The InChIKey is CEUDBFYIGUKTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O/c1-24-10-9-22(15-24)13-18-6-2-3-7-19(18)14-25(16-22)21(26)12-17-5-4-8-20(23)11-17/h2-8,11H,9-10,12-16H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone?
2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone has a molecular weight of 368.91 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)ethanone is sourced from PubChem (CID 118740598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).