2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide

C26H30ClN5O4 — CID 144853797

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide (PubChem CID 144853797) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide
• PubChem CID: 144853797
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(C)(C)OC(C)O)c1nnc(C)n1-2
• InChI: InChI=1S/C26H30ClN5O4/c1-15-30-31-25-21(13-23(34)28-14-26(3,4)36-16(2)33)29-24(17-6-8-18(27)9-7-17)20-12-19(35-5)10-11-22(20)32(15)25/h6-12,16,21,33H,13-14H2,1-5H3,(H,28,34)/t16?,21-/m0/s1
• InChIKey: SAUBRWHRSSVGRA-MRNPHLECSA-N
• XLogP: 3.77
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide (CID 144853797) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide.

What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(C)(C)OC(C)O)c1nnc(C)n1-2.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide?

The InChIKey is SAUBRWHRSSVGRA-MRNPHLECSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-15-30-31-25-21(13-23(34)28-14-26(3,4)36-16(2)33)29-24(17-6-8-18(27)9-7-17)20-12-19(35-5)10-11-22(20)32(15)25/h6-12,16,21,33H,13-14H2,1-5H3,(H,28,34)/t16?,21-/m0/s1.

What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide?

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide has a molecular weight of 512.01 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide is sourced from PubChem (CID 144853797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).