(2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H20Cl2N4O7 — CID 71749392

IUPAC(2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H20Cl2N4O7/c1-9-27-28-20-21(36-23-18(32)16(30)17(31)19(35-23)22(33)34)26-15(11-4-2-3-5-13(11)25)12-8-10(24)6-7-14(12)29(9)20/h2-8,16-19,21,23,30-32H,1H3,(H,33,34)/t16-,17-,18+,19-,21?,23-/m1/s1
InChIKeyMOOCXBVDYDHHAJ-VZOVWQOWSA-N
MW535.34 g/mol
LogP1.64
Rot. Bonds4

About (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71749392) has the molecular formula C23H20Cl2N4O7 and a molecular weight of 535.34 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID71749392
Molecular FormulaC23H20Cl2N4O7
Molecular Weight535.34 g/mol
Exact Mass534.07
IUPAC Name(2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H20Cl2N4O7/c1-9-27-28-20-21(36-23-18(32)16(30)17(31)19(35-23)22(33)34)26-15(11-4-2-3-5-13(11)25)12-8-10(24)6-7-14(12)29(9)20/h2-8,16-19,21,23,30-32H,1H3,(H,33,34)/t16-,17-,18+,19-,21?,23-/m1/s1
InChIKeyMOOCXBVDYDHHAJ-VZOVWQOWSA-N
XLogP1.64
TPSA159.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.34
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4R,5R,6R)-6-[[(4S)-8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124545367
(2S,3S,4S,5R,6R)-6-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 3083404
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 68965147
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 67151104
[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413393
[7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate
CID 67801033
[8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413400
6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851919
3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 91747138
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 170545293
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(2-hydroxyethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080594
8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 70625025

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71749392) is (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MOOCXBVDYDHHAJ-VZOVWQOWSA-N. The full InChI is InChI=1S/C23H20Cl2N4O7/c1-9-27-28-20-21(36-23-18(32)16(30)17(31)19(35-23)22(33)34)26-15(11-4-2-3-5-13(11)25)12-8-10(24)6-7-14(12)29(9)20/h2-8,16-19,21,23,30-32H,1H3,(H,33,34)/t16-,17-,18+,19-,21?,23-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 535.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71749392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).