(5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone

C22H24ClFN4O2 — CID 136666849

IUPAC(5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
SMILESCOCC/N=C1\Nc2ccccc2CNC12CCN(C(=O)c1cc(Cl)ccc1F)C2
InChIInChI=1S/C22H24ClFN4O2/c1-30-11-9-25-21-22(26-13-15-4-2-3-5-19(15)27-21)8-10-28(14-22)20(29)17-12-16(23)6-7-18(17)24/h2-7,12,26H,8-11,13-14H2,1H3,(H,25,27)
InChIKeySWUYSTZUBTVUPB-UHFFFAOYSA-N
MW430.91 g/mol
LogP3.32
Rot. Bonds4

About (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone

(5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone (PubChem CID 136666849) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
PubChem CID136666849
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC Name(5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
SMILESCOCC/N=C1\Nc2ccccc2CNC12CCN(C(=O)c1cc(Cl)ccc1F)C2
InChIInChI=1S/C22H24ClFN4O2/c1-30-11-9-25-21-22(26-13-15-4-2-3-5-19(15)27-21)8-10-28(14-22)20(29)17-12-16(23)6-7-18(17)24/h2-7,12,26H,8-11,13-14H2,1H3,(H,25,27)
InChIKeySWUYSTZUBTVUPB-UHFFFAOYSA-N
XLogP3.32
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136872922
(3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
CID 136872683
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
CID 136873029
(3,5-dimethoxyphenyl)-[(2R)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
CID 136872678
(4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136872989
(5-chloro-2-fluorophenyl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150855
(2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone
CID 136666905
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone
CID 136873065
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone
CID 136873017
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide
CID 136666876
7-(4-chloro-2-fluorobenzoyl)-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175642055

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone (CID 136666849) is (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone is COCC/N=C1\Nc2ccccc2CNC12CCN(C(=O)c1cc(Cl)ccc1F)C2.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The InChIKey is SWUYSTZUBTVUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-30-11-9-25-21-22(26-13-15-4-2-3-5-19(15)27-21)8-10-28(14-22)20(29)17-12-16(23)6-7-18(17)24/h2-7,12,26H,8-11,13-14H2,1H3,(H,25,27).
What are the key properties of (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
(5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone has a molecular weight of 430.91 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone is sourced from PubChem (CID 136666849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).