4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide

C34H35FN6O2 — CID 46076940

About 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide

4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 46076940) has the molecular formula C34H35FN6O2 and a molecular weight of 578.69 g/mol. Its IUPAC name is 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide
• PubChem CID: 46076940
• Molecular Formula: C34H35FN6O2
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.28
• IUPAC Name: 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2noc3nc(Cc4ccccc4)nc(N4CCCN(C(=O)Nc5cccc(F)c5)CC4)c23)cc1
• InChI: InChI=1S/C34H35FN6O2/c1-34(2,3)25-15-13-24(14-16-25)30-29-31(37-28(38-32(29)43-39-30)21-23-9-5-4-6-10-23)40-17-8-18-41(20-19-40)33(42)36-27-12-7-11-26(35)22-27/h4-7,9-16,22H,8,17-21H2,1-3H3,(H,36,42)
• InChIKey: RTKBIUQTERWVJH-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide (CID 46076940) is 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1ccc(-c2noc3nc(Cc4ccccc4)nc(N4CCCN(C(=O)Nc5cccc(F)c5)CC4)c23)cc1.

What is the InChIKey of 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide?

The InChIKey is RTKBIUQTERWVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O2/c1-34(2,3)25-15-13-24(14-16-25)30-29-31(37-28(38-32(29)43-39-30)21-23-9-5-4-6-10-23)40-17-8-18-41(20-19-40)33(42)36-27-12-7-11-26(35)22-27/h4-7,9-16,22H,8,17-21H2,1-3H3,(H,36,42).

What are the key properties of 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide?

4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 578.69 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46076940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).