8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol

C42H34F2N8O3 — CID 70508586

IUPAC8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
SMILESCOc1ccc(COCc2nnc3n2-c2ccc(F)cc2C(c2ccccc2)=NC3)cc1.OCc1nnc2n1-c1ccc(F)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C25H21FN4O2.C17H13FN4O/c1-31-20-10-7-17(8-11-20)15-32-16-24-29-28-23-14-27-25(18-5-3-2-4-6-18)21-13-19(26)9-12-22(21)30(23)24;18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h2-13H,14-16H2,1H3;1-8,23H,9-10H2
InChIKeyNVGFEYALKIDXQW-UHFFFAOYSA-N
MW736.78 g/mol
LogP6.73
Rot. Bonds8

About 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol

8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol (PubChem CID 70508586) has the molecular formula C42H34F2N8O3 and a molecular weight of 736.78 g/mol. Its IUPAC name is 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol.

Molecular Properties

Compound Name8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
PubChem CID70508586
Molecular FormulaC42H34F2N8O3
Molecular Weight736.78 g/mol
Exact Mass736.27
IUPAC Name8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
SMILESCOc1ccc(COCc2nnc3n2-c2ccc(F)cc2C(c2ccccc2)=NC3)cc1.OCc1nnc2n1-c1ccc(F)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C25H21FN4O2.C17H13FN4O/c1-31-20-10-7-17(8-11-20)15-32-16-24-29-28-23-14-27-25(18-5-3-2-4-6-18)21-13-19(26)9-12-22(21)30(23)24;18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h2-13H,14-16H2,1H3;1-8,23H,9-10H2
InChIKeyNVGFEYALKIDXQW-UHFFFAOYSA-N
XLogP6.73
TPSA124.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.78
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol?
The IUPAC name of 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol (CID 70508586) is 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol.
What is the SMILES notation for 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol?
The canonical SMILES for 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol is COc1ccc(COCc2nnc3n2-c2ccc(F)cc2C(c2ccccc2)=NC3)cc1.OCc1nnc2n1-c1ccc(F)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol?
The InChIKey is NVGFEYALKIDXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2.C17H13FN4O/c1-31-20-10-7-17(8-11-20)15-32-16-24-29-28-23-14-27-25(18-5-3-2-4-6-18)21-13-19(26)9-12-22(21)30(23)24;18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h2-13H,14-16H2,1H3;1-8,23H,9-10H2.
What are the key properties of 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol?
8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol has a molecular weight of 736.78 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol is sourced from PubChem (CID 70508586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).