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

C29H29ClN6O2 — CID 71291029

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

2-[(4S)-8-[[3-(aminomethyl)phenyl]methoxy]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 71291029) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 2-[(4S)-8-[[3-(aminomethyl)phenyl]methoxy]-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-[[3-(aminomethyl)phenyl]methoxy]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 71291029
• Molecular Formula: C29H29ClN6O2
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-[(4S)-8-[[3-(aminomethyl)phenyl]methoxy]-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(OCc3cccc(CN)c3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C29H29ClN6O2/c1-3-32-27(37)15-25-29-35-34-18(2)36(29)26-12-11-23(38-17-20-6-4-5-19(13-20)16-31)14-24(26)28(33-25)21-7-9-22(30)10-8-21/h4-14,25H,3,15-17,31H2,1-2H3,(H,32,37)/t25-/m0/s1
• InChIKey: VAYYDZVHHLDBQM-VWLOTQADSA-N
• XLogP: 4.69
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-8-[[3-(aminomethyl)phenyl]methoxy]-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-[[3-(aminomethyl)phenyl]methoxy]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 71291029) is 2-[(4S)-8-[[3-(aminomethyl)phenyl]methoxy]-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-[[3-(aminomethyl)phenyl]methoxy]-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-[[3-(aminomethyl)phenyl]methoxy]-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(OCc3cccc(CN)c3)ccc2-n2c(C)nnc21.

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

The InChIKey is VAYYDZVHHLDBQM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-3-32-27(37)15-25-29-35-34-18(2)36(29)26-12-11-23(38-17-20-6-4-5-19(13-20)16-31)14-24(26)28(33-25)21-7-9-22(30)10-8-21/h4-14,25H,3,15-17,31H2,1-2H3,(H,32,37)/t25-/m0/s1.

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

2-[(4S)-8-[[3-(aminomethyl)phenyl]methoxy]-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 529.04 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-8-[[3-(aminomethyl)phenyl]methoxy]-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 71291029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).