8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

C24H21FN4O — CID 51360929

IUPAC8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(CN2Cc3cc(-c4cccc(F)c4)ccc3-n3nncc3C2)cc1
InChIInChI=1S/C24H21FN4O/c1-30-23-8-5-17(6-9-23)14-28-15-20-11-19(18-3-2-4-21(25)12-18)7-10-24(20)29-22(16-28)13-26-27-29/h2-13H,14-16H2,1H3
InChIKeyIRPXIJCQDOHSMJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.60
Rot. Bonds4

About 8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 51360929) has the molecular formula C24H21FN4O and a molecular weight of 400.46 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID51360929
Molecular FormulaC24H21FN4O
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC Name8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(CN2Cc3cc(-c4cccc(F)c4)ccc3-n3nncc3C2)cc1
InChIInChI=1S/C24H21FN4O/c1-30-23-8-5-17(6-9-23)14-28-15-20-11-19(18-3-2-4-21(25)12-18)7-10-24(20)29-22(16-28)13-26-27-29/h2-13H,14-16H2,1H3
InChIKeyIRPXIJCQDOHSMJ-UHFFFAOYSA-N
XLogP4.60
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 51360929) is 8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is COc1ccc(CN2Cc3cc(-c4cccc(F)c4)ccc3-n3nncc3C2)cc1.
What is the InChIKey of 8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is IRPXIJCQDOHSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O/c1-30-23-8-5-17(6-9-23)14-28-15-20-11-19(18-3-2-4-21(25)12-18)7-10-24(20)29-22(16-28)13-26-27-29/h2-13H,14-16H2,1H3.
What are the key properties of 8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 400.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 51360929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).