4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

C30H33FN6O4 — CID 45163291

About 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 45163291) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• PubChem CID: 45163291
• Molecular Formula: C30H33FN6O4
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.25
• IUPAC Name: 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• SMILES: COc1ccc(CN2CC(OCc3ccccc3F)CN(C(=O)CCc3c(C)nc4ncnn4c3C)CC2=O)cc1
• InChI: InChI=1S/C30H33FN6O4/c1-20-26(21(2)37-30(34-20)32-19-33-37)12-13-28(38)36-16-25(41-18-23-6-4-5-7-27(23)31)15-35(29(39)17-36)14-22-8-10-24(40-3)11-9-22/h4-11,19,25H,12-18H2,1-3H3
• InChIKey: YYTTWKRDXJSRAA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 102.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?

The IUPAC name of 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one (CID 45163291) is 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one.

What is the SMILES notation for 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?

The canonical SMILES for 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one is COc1ccc(CN2CC(OCc3ccccc3F)CN(C(=O)CCc3c(C)nc4ncnn4c3C)CC2=O)cc1.

What is the InChIKey of 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?

The InChIKey is YYTTWKRDXJSRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-20-26(21(2)37-30(34-20)32-19-33-37)12-13-28(38)36-16-25(41-18-23-6-4-5-7-27(23)31)15-35(29(39)17-36)14-22-8-10-24(40-3)11-9-22/h4-11,19,25H,12-18H2,1-3H3.

What are the key properties of 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?

4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 560.63 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 45163291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).