8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C28H21FN4O3 — CID 22448868

IUPAC8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(OCCO)c(C#Cc3ccc(F)cc3)cc2N1
InChIInChI=1S/C28H21FN4O3/c29-22-8-5-19(6-9-22)4-7-21-15-25-26(16-27(21)36-13-12-34)31-24(17-28(35)32-25)20-2-1-3-23(14-20)33-11-10-30-18-33/h1-3,5-6,8-11,14-16,18,34H,12-13,17H2,(H,32,35)
InChIKeyMYEKYFUWNWDWRH-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.25
Rot. Bonds5

About 8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22448868) has the molecular formula C28H21FN4O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is 8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22448868
Molecular FormulaC28H21FN4O3
Molecular Weight480.50 g/mol
Exact Mass480.16
IUPAC Name8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(OCCO)c(C#Cc3ccc(F)cc3)cc2N1
InChIInChI=1S/C28H21FN4O3/c29-22-8-5-19(6-9-22)4-7-21-15-25-26(16-27(21)36-13-12-34)31-24(17-28(35)32-25)20-2-1-3-23(14-20)33-11-10-30-18-33/h1-3,5-6,8-11,14-16,18,34H,12-13,17H2,(H,32,35)
InChIKeyMYEKYFUWNWDWRH-UHFFFAOYSA-N
XLogP4.25
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-Fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22448579
8-(4-Fluoro-phenylethynyl)-7-hydroxy-4-(3-imidazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 9845873
7-(2-Hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 9847181
4-(3-Imidazol-1-ylphenyl)-7-(2-methoxyethoxy)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 9891158
2-[[4-(3-Imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile
CID 22448689
7-(3-Fluoropropoxy)-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 76318479
4-(3-Imidazol-1-ylphenyl)-7-methoxy-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 76322143
4-(3-Imidazol-1-ylphenyl)-8-(4-iodophenyl)-7-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one
CID 76322144
8-(4-Fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 9822950
8-(2-Fluorophenyl)-7-hydroxy-4-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 9846964
8-(4-Fluoro-2-hydroxy-phenyl)-4-(3-imidazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 9866355
8-(2-Fluorophenyl)-7-methoxy-4-[3-(2-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 9867883

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22448868) is 8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(OCCO)c(C#Cc3ccc(F)cc3)cc2N1.
What is the InChIKey of 8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is MYEKYFUWNWDWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O3/c29-22-8-5-19(6-9-22)4-7-21-15-25-26(16-27(21)36-13-12-34)31-24(17-28(35)32-25)20-2-1-3-23(14-20)33-11-10-30-18-33/h1-3,5-6,8-11,14-16,18,34H,12-13,17H2,(H,32,35).
What are the key properties of 8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 480.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-fluorophenyl)ethynyl]-7-(2-hydroxyethoxy)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22448868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).