tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate

C30H35ClN6O4 — CID 118121111

About tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 118121111) has the molecular formula C30H35ClN6O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 118121111
• Molecular Formula: C30H35ClN6O4
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.24
• IUPAC Name: tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C30H35ClN6O4/c1-19-33-34-28-24(18-26(38)35-13-6-14-36(16-15-35)29(39)41-30(2,3)4)32-27(20-7-9-21(31)10-8-20)23-17-22(40-5)11-12-25(23)37(19)28/h7-12,17,24H,6,13-16,18H2,1-5H3/t24-/m0/s1
• InChIKey: JZUPXWVEZPHMEV-DEOSSOPVSA-N
• XLogP: 4.99
• TPSA: 102.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate (CID 118121111) is tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate?

The InChIKey is JZUPXWVEZPHMEV-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H35ClN6O4/c1-19-33-34-28-24(18-26(38)35-13-6-14-36(16-15-35)29(39)41-30(2,3)4)32-27(20-7-9-21(31)10-8-20)23-17-22(40-5)11-12-25(23)37(19)28/h7-12,17,24H,6,13-16,18H2,1-5H3/t24-/m0/s1.

What are the key properties of tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 579.10 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118121111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).