6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid

C23H23ClN4O3 — CID 57177930

IUPAC6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid
SMILESO=C(O)CCCCCC1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(CO)nnc21
InChIInChI=1S/C23H23ClN4O3/c24-16-11-12-19-17(13-16)22(15-7-3-1-4-8-15)25-18(9-5-2-6-10-21(30)31)23-27-26-20(14-29)28(19)23/h1,3-4,7-8,11-13,18,29H,2,5-6,9-10,14H2,(H,30,31)
InChIKeyCUEUTGABHHKEMX-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.34
Rot. Bonds8

About 6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid

6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid (PubChem CID 57177930) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid.

Molecular Properties

Compound Name6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid
PubChem CID57177930
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid
SMILESO=C(O)CCCCCC1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(CO)nnc21
InChIInChI=1S/C23H23ClN4O3/c24-16-11-12-19-17(13-16)22(15-7-3-1-4-8-15)25-18(9-5-2-6-10-21(30)31)23-27-26-20(14-29)28(19)23/h1,3-4,7-8,11-13,18,29H,2,5-6,9-10,14H2,(H,30,31)
InChIKeyCUEUTGABHHKEMX-UHFFFAOYSA-N
XLogP4.34
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid?
The IUPAC name of 6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid (CID 57177930) is 6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid.
What is the SMILES notation for 6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid?
The canonical SMILES for 6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid is O=C(O)CCCCCC1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(CO)nnc21.
What is the InChIKey of 6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid?
The InChIKey is CUEUTGABHHKEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c24-16-11-12-19-17(13-16)22(15-7-3-1-4-8-15)25-18(9-5-2-6-10-21(30)31)23-27-26-20(14-29)28(19)23/h1,3-4,7-8,11-13,18,29H,2,5-6,9-10,14H2,(H,30,31).
What are the key properties of 6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid?
6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid has a molecular weight of 438.92 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexanoic acid is sourced from PubChem (CID 57177930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).