8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione

C32H31ClN4O5 — CID 158380172

About 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione

8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione (PubChem CID 158380172) has the molecular formula C32H31ClN4O5 and a molecular weight of 587.08 g/mol. Its IUPAC name is 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione.

Molecular Properties

• Compound Name: 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione
• PubChem CID: 158380172
• Molecular Formula: C32H31ClN4O5
• Molecular Weight: 587.08 g/mol
• Exact Mass: 586.20
• IUPAC Name: 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCCC(=O)c1cccc(O)c1O)c1nnc(C)n1-2
• InChI: InChI=1S/C32H31ClN4O5/c1-19-35-36-32-26(17-22(38)7-4-3-5-9-28(39)24-8-6-10-29(40)31(24)41)34-30(20-11-13-21(33)14-12-20)25-18-23(42-2)15-16-27(25)37(19)32/h6,8,10-16,18,26,40-41H,3-5,7,9,17H2,1-2H3/t26-/m0/s1
• InChIKey: GVRQAALOFYBVKO-SANMLTNESA-N
• XLogP: 6.33
• TPSA: 126.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.08
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione?

The IUPAC name of 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione (CID 158380172) is 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione.

What is the SMILES notation for 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione?

The canonical SMILES for 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCCC(=O)c1cccc(O)c1O)c1nnc(C)n1-2.

What is the InChIKey of 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione?

The InChIKey is GVRQAALOFYBVKO-SANMLTNESA-N. The full InChI is InChI=1S/C32H31ClN4O5/c1-19-35-36-32-26(17-22(38)7-4-3-5-9-28(39)24-8-6-10-29(40)31(24)41)34-30(20-11-13-21(33)14-12-20)25-18-23(42-2)15-16-27(25)37(19)32/h6,8,10-16,18,26,40-41H,3-5,7,9,17H2,1-2H3/t26-/m0/s1.

What are the key properties of 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione?

8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione has a molecular weight of 587.08 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione is sourced from PubChem (CID 158380172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).