3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

C20H27N5O3 — CID 92624873

About 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 92624873) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

• Compound Name: 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• PubChem CID: 92624873
• Molecular Formula: C20H27N5O3
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.21
• IUPAC Name: 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• SMILES: COc1cc2c(cc1CN1CCC[C@@H]1c1nnc3n1CCNCC3)OCCO2
• InChI: InChI=1S/C20H27N5O3/c1-26-16-12-18-17(27-9-10-28-18)11-14(16)13-24-7-2-3-15(24)20-23-22-19-4-5-21-6-8-25(19)20/h11-12,15,21H,2-10,13H2,1H3/t15-/m1/s1
• InChIKey: XXDWAPOXESHIPT-OAHLLOKOSA-N
• XLogP: 1.54
• TPSA: 73.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?

The IUPAC name of 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 92624873) is 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.

What is the SMILES notation for 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?

The canonical SMILES for 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is COc1cc2c(cc1CN1CCC[C@@H]1c1nnc3n1CCNCC3)OCCO2.

What is the InChIKey of 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?

The InChIKey is XXDWAPOXESHIPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-26-16-12-18-17(27-9-10-28-18)11-14(16)13-24-7-2-3-15(24)20-23-22-19-4-5-21-6-8-25(19)20/h11-12,15,21H,2-10,13H2,1H3/t15-/m1/s1.

What are the key properties of 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?

3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 385.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 92624873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).