5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

C20H18ClFN4O2 — CID 135503000

IUPAC5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCOCCOc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIInChI=1S/C20H18ClFN4O2/c1-11-18-20(26-25-11)23-16-10-17(28-8-7-27-2)15(22)9-13(16)19(24-18)12-5-3-4-6-14(12)21/h3-6,9-10H,7-8H2,1-2H3,(H2,23,25,26)
InChIKeyBFKPJYDGKBNAQF-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.76
Rot. Bonds5

About 5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (PubChem CID 135503000) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
PubChem CID135503000
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCOCCOc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIInChI=1S/C20H18ClFN4O2/c1-11-18-20(26-25-11)23-16-10-17(28-8-7-27-2)15(22)9-13(16)19(24-18)12-5-3-4-6-14(12)21/h3-6,9-10H,7-8H2,1-2H3,(H2,23,25,26)
InChIKeyBFKPJYDGKBNAQF-UHFFFAOYSA-N
XLogP4.76
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (CID 135503000) is 5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is COCCOc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2.
What is the InChIKey of 5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The InChIKey is BFKPJYDGKBNAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-11-18-20(26-25-11)23-16-10-17(28-8-7-27-2)15(22)9-13(16)19(24-18)12-5-3-4-6-14(12)21/h3-6,9-10H,7-8H2,1-2H3,(H2,23,25,26).
What are the key properties of 5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine has a molecular weight of 400.84 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-fluoro-8-(2-methoxyethoxy)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is sourced from PubChem (CID 135503000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).