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

C23H27ClN4O3 — CID 136872922

IUPAC(5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
SMILESCOCC/N=C1\Nc2ccccc2CN[C@@]12CCN(C(=O)c1cc(Cl)ccc1OC)C2
InChIInChI=1S/C23H27ClN4O3/c1-30-12-10-25-22-23(26-14-16-5-3-4-6-19(16)27-22)9-11-28(15-23)21(29)18-13-17(24)7-8-20(18)31-2/h3-8,13,26H,9-12,14-15H2,1-2H3,(H,25,27)/t23-/m1/s1
InChIKeyKOCXHYTYALGWPP-HSZRJFAPSA-N
MW442.95 g/mol
LogP3.19
Rot. Bonds5

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

(5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone (PubChem CID 136872922) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
PubChem CID136872922
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name(5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
SMILESCOCC/N=C1\Nc2ccccc2CN[C@@]12CCN(C(=O)c1cc(Cl)ccc1OC)C2
InChIInChI=1S/C23H27ClN4O3/c1-30-12-10-25-22-23(26-14-16-5-3-4-6-19(16)27-22)9-11-28(15-23)21(29)18-13-17(24)7-8-20(18)31-2/h3-8,13,26H,9-12,14-15H2,1-2H3,(H,25,27)/t23-/m1/s1
InChIKeyKOCXHYTYALGWPP-HSZRJFAPSA-N
XLogP3.19
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136666849
1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136675129
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
CID 136873029
(3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
CID 136872683
(3,5-dimethoxyphenyl)-[(2R)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
CID 136872678
(5-chloro-2-methoxyphenyl)-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97142593
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
(5S)-2-(5-chloro-2-methoxybenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97140685
(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
(5-chloro-2-methoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
CID 56751265
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone
CID 136873017

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone (CID 136872922) is (5-chloro-2-methoxyphenyl)-[(3R)-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-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone is COCC/N=C1\Nc2ccccc2CN[C@@]12CCN(C(=O)c1cc(Cl)ccc1OC)C2.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The InChIKey is KOCXHYTYALGWPP-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-30-12-10-25-22-23(26-14-16-5-3-4-6-19(16)27-22)9-11-28(15-23)21(29)18-13-17(24)7-8-20(18)31-2/h3-8,13,26H,9-12,14-15H2,1-2H3,(H,25,27)/t23-/m1/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
(5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone has a molecular weight of 442.95 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone is sourced from PubChem (CID 136872922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).