N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide

C28H25ClN6O5 — CID 90365096

About N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide

N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide (PubChem CID 90365096) has the molecular formula C28H25ClN6O5 and a molecular weight of 561.00 g/mol. Its IUPAC name is N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide
• PubChem CID: 90365096
• Molecular Formula: C28H25ClN6O5
• Molecular Weight: 561.00 g/mol
• Exact Mass: 560.16
• IUPAC Name: N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](NC(=O)CNC(=O)c1ccc(O)c(CO)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C28H25ClN6O5/c1-15-33-34-27-26(31-24(38)13-30-28(39)17-5-10-23(37)18(11-17)14-36)32-25(16-3-6-19(29)7-4-16)21-12-20(40-2)8-9-22(21)35(15)27/h3-12,26,36-37H,13-14H2,1-2H3,(H,30,39)(H,31,38)/t26-/m1/s1
• InChIKey: RNGMOEFEWWIFBS-AREMUKBSSA-N
• XLogP: 2.83
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.00
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide?

The IUPAC name of N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide (CID 90365096) is N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide.

What is the SMILES notation for N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide?

The canonical SMILES for N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](NC(=O)CNC(=O)c1ccc(O)c(CO)c1)c1nnc(C)n1-2.

What is the InChIKey of N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide?

The InChIKey is RNGMOEFEWWIFBS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25ClN6O5/c1-15-33-34-27-26(31-24(38)13-30-28(39)17-5-10-23(37)18(11-17)14-36)32-25(16-3-6-19(29)7-4-16)21-12-20(40-2)8-9-22(21)35(15)27/h3-12,26,36-37H,13-14H2,1-2H3,(H,30,39)(H,31,38)/t26-/m1/s1.

What are the key properties of N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide?

N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide has a molecular weight of 561.00 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 90365096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).