N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide

C32H32BrClN6O3 — CID 118110124

About N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide

N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide (PubChem CID 118110124) has the molecular formula C32H32BrClN6O3 and a molecular weight of 664.00 g/mol. Its IUPAC name is N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide
• PubChem CID: 118110124
• Molecular Formula: C32H32BrClN6O3
• Molecular Weight: 664.00 g/mol
• Exact Mass: 662.14
• IUPAC Name: N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCCC(=O)Nc3cccc(Br)c3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C32H32BrClN6O3/c1-3-35-30(42)19-27-32-39-38-20(2)40(32)28-15-14-25(18-26(28)31(37-27)21-10-12-23(34)13-11-21)43-16-5-4-9-29(41)36-24-8-6-7-22(33)17-24/h6-8,10-15,17-18,27H,3-5,9,16,19H2,1-2H3,(H,35,42)(H,36,41)/t27-/m0/s1
• InChIKey: XSOCSVUWBLSRPF-MHZLTWQESA-N
• XLogP: 6.60
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.00
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide?

The IUPAC name of N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide (CID 118110124) is N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide.

What is the SMILES notation for N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide?

The canonical SMILES for N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCCC(=O)Nc3cccc(Br)c3)ccc2-n2c(C)nnc21.

What is the InChIKey of N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide?

The InChIKey is XSOCSVUWBLSRPF-MHZLTWQESA-N. The full InChI is InChI=1S/C32H32BrClN6O3/c1-3-35-30(42)19-27-32-39-38-20(2)40(32)28-15-14-25(18-26(28)31(37-27)21-10-12-23(34)13-11-21)43-16-5-4-9-29(41)36-24-8-6-7-22(33)17-24/h6-8,10-15,17-18,27H,3-5,9,16,19H2,1-2H3,(H,35,42)(H,36,41)/t27-/m0/s1.

What are the key properties of N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide?

N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide has a molecular weight of 664.00 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide is sourced from PubChem (CID 118110124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).