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

C29H27ClN6O3 — CID 86731072

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

2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 86731072) has the molecular formula C29H27ClN6O3 and a molecular weight of 543.03 g/mol. Its IUPAC name is 2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 86731072
• Molecular Formula: C29H27ClN6O3
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.18
• IUPAC Name: 2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-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(OCC(=O)Nc3ccccc3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C29H27ClN6O3/c1-3-31-26(37)16-24-29-35-34-18(2)36(29)25-14-13-22(39-17-27(38)32-21-7-5-4-6-8-21)15-23(25)28(33-24)19-9-11-20(30)12-10-19/h4-15,24H,3,16-17H2,1-2H3,(H,31,37)(H,32,38)/t24-/m0/s1
• InChIKey: MBWDQAVQEIICNR-DEOSSOPVSA-N
• XLogP: 4.66
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 86731072) is 2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-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)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The canonical SMILES for 2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-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(OCC(=O)Nc3ccccc3)ccc2-n2c(C)nnc21.

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

The InChIKey is MBWDQAVQEIICNR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27ClN6O3/c1-3-31-26(37)16-24-29-35-34-18(2)36(29)25-14-13-22(39-17-27(38)32-21-7-5-4-6-8-21)15-23(25)28(33-24)19-9-11-20(30)12-10-19/h4-15,24H,3,16-17H2,1-2H3,(H,31,37)(H,32,38)/t24-/m0/s1.

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

2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 543.03 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 86731072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).