8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

C25H16FN5O2 — CID 135544097

IUPAC8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnn3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1
InChIInChI=1S/C25H16FN5O2/c26-19-8-5-16(6-9-19)4-7-18-13-22-23(14-24(18)32)28-21(15-25(33)29-22)17-2-1-3-20(12-17)31-11-10-27-30-31/h1-3,5-6,8-14,32H,15H2,(H,29,33)
InChIKeyHHKGHOHNMXZGJC-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.97
Rot. Bonds2

About 8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 135544097) has the molecular formula C25H16FN5O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is 8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID135544097
Molecular FormulaC25H16FN5O2
Molecular Weight437.43 g/mol
Exact Mass437.13
IUPAC Name8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnn3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1
InChIInChI=1S/C25H16FN5O2/c26-19-8-5-16(6-9-19)4-7-18-13-22-23(14-24(18)32)28-21(15-25(33)29-22)17-2-1-3-20(12-17)31-11-10-27-30-31/h1-3,5-6,8-14,32H,15H2,(H,29,33)
InChIKeyHHKGHOHNMXZGJC-UHFFFAOYSA-N
XLogP3.97
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-Ethoxy-4-(3-[1,2,3]triazol-1-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 18548862
7-Methoxy-4-(3-[1,2,3]triazol-1-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 18548910
8-[2-(4-Fluorophenyl)ethynyl]-7-hydroxy-4-[3-[5-(hydroxymethyl)triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 136152920
5-[4-(3-acetamidophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710481
5-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710419
5-[4-(4-fluorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710478
N-[2-(4-fluorophenyl)ethyl]-2-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]benzamide
CID 49798175
5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710420
N-[2-amino-5-(4-fluorophenyl)phenyl]-3-[1-(4-hydroxyphenyl)triazol-4-yl]propanamide
CID 172469223
N-(2-amino-5-phenylphenyl)-3-[1-(4-hydroxyphenyl)triazol-4-yl]propanamide
CID 172470955

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 135544097) is 8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1.
What is the InChIKey of 8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is HHKGHOHNMXZGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN5O2/c26-19-8-5-16(6-9-19)4-7-18-13-22-23(14-24(18)32)28-21(15-25(33)29-22)17-2-1-3-20(12-17)31-11-10-27-30-31/h1-3,5-6,8-14,32H,15H2,(H,29,33).
What are the key properties of 8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 437.43 g/mol, XLogP of 3.97, 2 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-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 135544097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).