(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

C23H21ClN4O7 — CID 3083404

IUPAC(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
SMILESO=C(O)[C@H]1O[C@@H](OCc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H21ClN4O7/c24-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)25-9-15-26-27-16(28(14)15)10-34-23-20(31)18(29)19(30)21(35-23)22(32)33/h1-8,18-21,23,29-31H,9-10H2,(H,32,33)/t18-,19-,20+,21-,23+/m0/s1
InChIKeyRVFFPZASOVCVMN-KHYDEXNFSA-N
MW500.90 g/mol
LogP0.68
Rot. Bonds5

About (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

(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 (PubChem CID 3083404) has the molecular formula C23H21ClN4O7 and a molecular weight of 500.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID3083404
Molecular FormulaC23H21ClN4O7
Molecular Weight500.90 g/mol
Exact Mass500.11
IUPAC Name(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
SMILESO=C(O)[C@H]1O[C@@H](OCc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H21ClN4O7/c24-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)25-9-15-26-27-16(28(14)15)10-34-23-20(31)18(29)19(30)21(35-23)22(32)33/h1-8,18-21,23,29-31H,9-10H2,(H,32,33)/t18-,19-,20+,21-,23+/m0/s1
InChIKeyRVFFPZASOVCVMN-KHYDEXNFSA-N
XLogP0.68
TPSA159.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.90
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

8-chloro-1-(methoxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12560614
2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione
CID 12612425
8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxamide
CID 21486014
8-chloro-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxamide
CID 21486010
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine
CID 12612369
2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
CID 21494819
2-[2-[8-chloro-6-(3-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
CID 21494851
4-aminobutanoic acid;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 129031158
8-chloro-6-(2-fluorophenyl)-1-(methoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 19865812
[8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 57139825
(8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
CID 70359532

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1O[C@@H](OCc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is RVFFPZASOVCVMN-KHYDEXNFSA-N. The full InChI is InChI=1S/C23H21ClN4O7/c24-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)25-9-15-26-27-16(28(14)15)10-34-23-20(31)18(29)19(30)21(35-23)22(32)33/h1-8,18-21,23,29-31H,9-10H2,(H,32,33)/t18-,19-,20+,21-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.90 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 3083404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).