8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C21H23BrN2O4 — CID 175472899

IUPAC8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1cc2c(cc1OCCCCCBr)NC(=O)CN(c1ccccc1)C2=O
InChIInChI=1S/C21H23BrN2O4/c1-27-18-12-16-17(13-19(18)28-11-7-3-6-10-22)23-20(25)14-24(21(16)26)15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3,(H,23,25)
InChIKeyXANGZYKXGDZWOW-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.24
Rot. Bonds8

About 8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 175472899) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID175472899
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1cc2c(cc1OCCCCCBr)NC(=O)CN(c1ccccc1)C2=O
InChIInChI=1S/C21H23BrN2O4/c1-27-18-12-16-17(13-19(18)28-11-7-3-6-10-22)23-20(25)14-24(21(16)26)15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3,(H,23,25)
InChIKeyXANGZYKXGDZWOW-UHFFFAOYSA-N
XLogP4.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 175472899) is 8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione is COc1cc2c(cc1OCCCCCBr)NC(=O)CN(c1ccccc1)C2=O.
What is the InChIKey of 8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is XANGZYKXGDZWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-27-18-12-16-17(13-19(18)28-11-7-3-6-10-22)23-20(25)14-24(21(16)26)15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3,(H,23,25).
What are the key properties of 8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 447.33 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromopentoxy)-7-methoxy-4-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 175472899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).