1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5 — CID 118746565

About 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746565) has the molecular formula C21H25F6N5O5 and a molecular weight of 541.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746565
• Molecular Formula: C21H25F6N5O5
• Molecular Weight: 541.45 g/mol
• Exact Mass: 541.18
• IUPAC Name: 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1CCN(c2ccc(C)nn2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5O.2C2HF3O2/c1-13-4-6-15-12-22(16-7-5-14(2)19-20-16)9-8-21(10-11-23-3)17(15)18-13;2*3-2(4,5)1(6)7/h4-7H,8-12H2,1-3H3;2*(H,6,7)
• InChIKey: MJRNHDGWUMVRQJ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746565) is 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCN(c2ccc(C)nn2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MJRNHDGWUMVRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.2C2HF3O2/c1-13-4-6-15-12-22(16-7-5-14(2)19-20-16)9-8-21(10-11-23-3)17(15)18-13;2*3-2(4,5)1(6)7/h4-7H,8-12H2,1-3H3;2*(H,6,7).

What are the key properties of 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).