2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C28H25BClN5O3 — CID 169042067

About 2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 169042067) has the molecular formula C28H25BClN5O3 and a molecular weight of 525.81 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 169042067
• Molecular Formula: C28H25BClN5O3
• Molecular Weight: 525.81 g/mol
• Exact Mass: 525.17
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(-c3ccc4c(c3)B(O)OC4)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C28H25BClN5O3/c1-3-31-26(36)14-24-28-34-33-16(2)35(28)25-11-8-18(19-4-5-20-15-38-29(37)23(20)13-19)12-22(25)27(32-24)17-6-9-21(30)10-7-17/h4-13,24,37H,3,14-15H2,1-2H3,(H,31,36)/t24-/m0/s1
• InChIKey: FWMXRAWDOMZVLE-DEOSSOPVSA-N
• XLogP: 3.53
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.81
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 169042067) is 2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

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

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(-c3ccc4c(c3)B(O)OC4)ccc2-n2c(C)nnc21.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The InChIKey is FWMXRAWDOMZVLE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25BClN5O3/c1-3-31-26(36)14-24-28-34-33-16(2)35(28)25-11-8-18(19-4-5-20-15-38-29(37)23(20)13-19)12-22(25)27(32-24)17-6-9-21(30)10-7-17/h4-13,24,37H,3,14-15H2,1-2H3,(H,31,36)/t24-/m0/s1.

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

2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 525.81 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 169042067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).