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

C31H30ClN5O3 — CID 160679072

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

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 160679072) has the molecular formula C31H30ClN5O3 and a molecular weight of 556.07 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 160679072
• Molecular Formula: C31H30ClN5O3
• Molecular Weight: 556.07 g/mol
• Exact Mass: 555.20
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-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(OCCCC(=O)c3ccccc3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C31H30ClN5O3/c1-3-33-29(39)19-26-31-36-35-20(2)37(31)27-16-15-24(40-17-7-10-28(38)21-8-5-4-6-9-21)18-25(27)30(34-26)22-11-13-23(32)14-12-22/h4-6,8-9,11-16,18,26H,3,7,10,17,19H2,1-2H3,(H,33,39)/t26-/m0/s1
• InChIKey: RNXCKOJMOAFSSE-SANMLTNESA-N
• XLogP: 5.69
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.07
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
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 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 160679072) is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-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)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-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(OCCCC(=O)c3ccccc3)ccc2-n2c(C)nnc21.

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

The InChIKey is RNXCKOJMOAFSSE-SANMLTNESA-N. The full InChI is InChI=1S/C31H30ClN5O3/c1-3-33-29(39)19-26-31-36-35-20(2)37(31)27-16-15-24(40-17-7-10-28(38)21-8-5-4-6-9-21)18-25(27)30(34-26)22-11-13-23(32)14-12-22/h4-6,8-9,11-16,18,26H,3,7,10,17,19H2,1-2H3,(H,33,39)/t26-/m0/s1.

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

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 556.07 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 160679072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).