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

C44H38Cl2N8O5 — CID 70508384

IUPAC8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESCOc1ccc(COCc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2OC)=NC3)cc1.COc1ccccc1C1=NCc2nnc(CO)n2-c2ccc(Cl)cc21
InChIInChI=1S/C26H23ClN4O3.C18H15ClN4O2/c1-32-19-10-7-17(8-11-19)15-34-16-25-30-29-24-14-28-26(20-5-3-4-6-23(20)33-2)21-13-18(27)9-12-22(21)31(24)25;1-25-15-5-3-2-4-12(15)18-13-8-11(19)6-7-14(13)23-16(9-20-18)21-22-17(23)10-24/h3-13H,14-16H2,1-2H3;2-8,24H,9-10H2,1H3
InChIKeySOSOEICHPYZHIE-UHFFFAOYSA-N
MW829.75 g/mol
LogP7.78
Rot. Bonds10

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

8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (PubChem CID 70508384) has the molecular formula C44H38Cl2N8O5 and a molecular weight of 829.75 g/mol. Its IUPAC name is 8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.

Molecular Properties

Compound Name8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
PubChem CID70508384
Molecular FormulaC44H38Cl2N8O5
Molecular Weight829.75 g/mol
Exact Mass828.23
IUPAC Name8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESCOc1ccc(COCc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2OC)=NC3)cc1.COc1ccccc1C1=NCc2nnc(CO)n2-c2ccc(Cl)cc21
InChIInChI=1S/C26H23ClN4O3.C18H15ClN4O2/c1-32-19-10-7-17(8-11-19)15-34-16-25-30-29-24-14-28-26(20-5-3-4-6-23(20)33-2)21-13-18(27)9-12-22(21)31(24)25;1-25-15-5-3-2-4-12(15)18-13-8-11(19)6-7-14(13)23-16(9-20-18)21-22-17(23)10-24/h3-13H,14-16H2,1-2H3;2-8,24H,9-10H2,1H3
InChIKeySOSOEICHPYZHIE-UHFFFAOYSA-N
XLogP7.78
TPSA143.29 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.75
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-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-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The IUPAC name of 8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (CID 70508384) is 8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.
What is the SMILES notation for 8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The canonical SMILES for 8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is COc1ccc(COCc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2OC)=NC3)cc1.COc1ccccc1C1=NCc2nnc(CO)n2-c2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The InChIKey is SOSOEICHPYZHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3.C18H15ClN4O2/c1-32-19-10-7-17(8-11-19)15-34-16-25-30-29-24-14-28-26(20-5-3-4-6-23(20)33-2)21-13-18(27)9-12-22(21)31(24)25;1-25-15-5-3-2-4-12(15)18-13-8-11(19)6-7-14(13)23-16(9-20-18)21-22-17(23)10-24/h3-13H,14-16H2,1-2H3;2-8,24H,9-10H2,1H3.
What are the key properties of 8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol has a molecular weight of 829.75 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methoxymethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;[8-chloro-6-(2-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is sourced from PubChem (CID 70508384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).