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

C29H30ClN7O2 — CID 71291134

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

2-[(4S)-6-(4-chlorophenyl)-8-[[4-(hydrazinylmethyl)phenyl]methoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 71291134) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-[[4-(hydrazinylmethyl)phenyl]methoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-[[4-(hydrazinylmethyl)phenyl]methoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 71291134
• Molecular Formula: C29H30ClN7O2
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-[[4-(hydrazinylmethyl)phenyl]methoxy]-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(OCc3ccc(CNN)cc3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C29H30ClN7O2/c1-3-32-27(38)15-25-29-36-35-18(2)37(29)26-13-12-23(39-17-20-6-4-19(5-7-20)16-33-31)14-24(26)28(34-25)21-8-10-22(30)11-9-21/h4-14,25,33H,3,15-17,31H2,1-2H3,(H,32,38)/t25-/m0/s1
• InChIKey: BLCXNBOBUXYMKI-VWLOTQADSA-N
• XLogP: 4.19
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-[[4-(hydrazinylmethyl)phenyl]methoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 71291134) is 2-[(4S)-6-(4-chlorophenyl)-8-[[4-(hydrazinylmethyl)phenyl]methoxy]-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)-6-(4-chlorophenyl)-8-[[4-(hydrazinylmethyl)phenyl]methoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-[[4-(hydrazinylmethyl)phenyl]methoxy]-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(OCc3ccc(CNN)cc3)ccc2-n2c(C)nnc21.

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

The InChIKey is BLCXNBOBUXYMKI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-3-32-27(38)15-25-29-36-35-18(2)37(29)26-13-12-23(39-17-20-6-4-19(5-7-20)16-33-31)14-24(26)28(34-25)21-8-10-22(30)11-9-21/h4-14,25,33H,3,15-17,31H2,1-2H3,(H,32,38)/t25-/m0/s1.

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

2-[(4S)-6-(4-chlorophenyl)-8-[[4-(hydrazinylmethyl)phenyl]methoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 544.06 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-[[4-(hydrazinylmethyl)phenyl]methoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 71291134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).