5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C23H21N3O2 — CID 46872033

IUPAC5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(C3CCCN3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C23H21N3O2/c27-21-14-22(28)26(17-10-7-16(8-11-17)19-6-3-13-24-19)20-12-9-15-4-1-2-5-18(15)23(20)25-21/h1-2,4-5,7-12,19,24H,3,6,13-14H2,(H,25,27)
InChIKeyANOZRXYCSAMCCC-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.27
Rot. Bonds2

About 5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione

5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 46872033) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID46872033
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(C3CCCN3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C23H21N3O2/c27-21-14-22(28)26(17-10-7-16(8-11-17)19-6-3-13-24-19)20-12-9-15-4-1-2-5-18(15)23(20)25-21/h1-2,4-5,7-12,19,24H,3,6,13-14H2,(H,25,27)
InChIKeyANOZRXYCSAMCCC-UHFFFAOYSA-N
XLogP4.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide
CID 170448981
5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 153343358
N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride
CID 71657266
potassium;hydride;5-[3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 173380754
5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
CID 121330688
5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
CID 121330664
3-phenyl-1H-benzo[e]indol-2-one
CID 11139819
5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 121330595
4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one
CID 117365564
1-(4-pyrrolidin-2-ylphenyl)pyrrolidine;hydrochloride
CID 163230247
1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one
CID 117402552
2-(4-pyrrolidin-2-ylphenyl)-1,2-oxazolidin-3-one
CID 117336462

Frequently Asked Questions

What is the IUPAC name of 5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 46872033) is 5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccc(C3CCCN3)cc2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is ANOZRXYCSAMCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c27-21-14-22(28)26(17-10-7-16(8-11-17)19-6-3-13-24-19)20-12-9-15-4-1-2-5-18(15)23(20)25-21/h1-2,4-5,7-12,19,24H,3,6,13-14H2,(H,25,27).
What are the key properties of 5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 371.44 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 46872033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).