6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one

C18H15FN4O3 — CID 10316097

IUPAC6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccc(F)cc1)=Nn1c(n[nH]c1=O)C2
InChIInChI=1S/C18H15FN4O3/c1-25-14-7-11-8-16-20-21-18(24)23(16)22-17(13(11)9-15(14)26-2)10-3-5-12(19)6-4-10/h3-7,9H,8H2,1-2H3,(H,21,24)
InChIKeyFIQZACHMHBBLQL-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.93
Rot. Bonds3

About 6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one

6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one (PubChem CID 10316097) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
PubChem CID10316097
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccc(F)cc1)=Nn1c(n[nH]c1=O)C2
InChIInChI=1S/C18H15FN4O3/c1-25-14-7-11-8-16-20-21-18(24)23(16)22-17(13(11)9-15(14)26-2)10-3-5-12(19)6-4-10/h3-7,9H,8H2,1-2H3,(H,21,24)
InChIKeyFIQZACHMHBBLQL-UHFFFAOYSA-N
XLogP1.93
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The IUPAC name of 6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one (CID 10316097) is 6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one.
What is the SMILES notation for 6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The canonical SMILES for 6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one is COc1cc2c(cc1OC)C(c1ccc(F)cc1)=Nn1c(n[nH]c1=O)C2.
What is the InChIKey of 6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The InChIKey is FIQZACHMHBBLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-25-14-7-11-8-16-20-21-18(24)23(16)22-17(13(11)9-15(14)26-2)10-3-5-12(19)6-4-10/h3-7,9H,8H2,1-2H3,(H,21,24).
What are the key properties of 6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one has a molecular weight of 354.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one is sourced from PubChem (CID 10316097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).