N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide

C27H30ClN5O2 — CID 144853075

About N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide

N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide (PubChem CID 144853075) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide.

Molecular Properties

• Compound Name: N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide
• PubChem CID: 144853075
• Molecular Formula: C27H30ClN5O2
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.21
• IUPAC Name: N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide
• SMILES: C=CC(C)(C)CC(C)(C)C(=O)N[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(O)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C27H30ClN5O2/c1-7-26(3,4)15-27(5,6)25(35)30-23-24-32-31-16(2)33(24)21-13-12-19(34)14-20(21)22(29-23)17-8-10-18(28)11-9-17/h7-14,23,34H,1,15H2,2-6H3,(H,30,35)/t23-/m0/s1
• InChIKey: LNRGJHUJMKDDLC-QHCPKHFHSA-N
• XLogP: 5.53
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide?

The IUPAC name of N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide (CID 144853075) is N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide.

What is the SMILES notation for N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide?

The canonical SMILES for N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide is C=CC(C)(C)CC(C)(C)C(=O)N[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(O)ccc2-n2c(C)nnc21.

What is the InChIKey of N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide?

The InChIKey is LNRGJHUJMKDDLC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-7-26(3,4)15-27(5,6)25(35)30-23-24-32-31-16(2)33(24)21-13-12-19(34)14-20(21)22(29-23)17-8-10-18(28)11-9-17/h7-14,23,34H,1,15H2,2-6H3,(H,30,35)/t23-/m0/s1.

What are the key properties of N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide?

N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide has a molecular weight of 492.02 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide is sourced from PubChem (CID 144853075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).