1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one

C27H34F3N5O2 — CID 46076696

About 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one

1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one (PubChem CID 46076696) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
• PubChem CID: 46076696
• Molecular Formula: C27H34F3N5O2
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.27
• IUPAC Name: 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
• SMILES: CCCCCC(=O)N1CCCN(c2nc(CC(C)C)nc3onc(-c4cccc(C(F)(F)F)c4)c23)CC1
• InChI: InChI=1S/C27H34F3N5O2/c1-4-5-6-11-22(36)34-12-8-13-35(15-14-34)25-23-24(19-9-7-10-20(17-19)27(28,29)30)33-37-26(23)32-21(31-25)16-18(2)3/h7,9-10,17-18H,4-6,8,11-16H2,1-3H3
• InChIKey: YSYKUABENXOFAS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 75.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one?

The IUPAC name of 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one (CID 46076696) is 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one.

What is the SMILES notation for 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one?

The canonical SMILES for 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one is CCCCCC(=O)N1CCCN(c2nc(CC(C)C)nc3onc(-c4cccc(C(F)(F)F)c4)c23)CC1.

What is the InChIKey of 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one?

The InChIKey is YSYKUABENXOFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-4-5-6-11-22(36)34-12-8-13-35(15-14-34)25-23-24(19-9-7-10-20(17-19)27(28,29)30)33-37-26(23)32-21(31-25)16-18(2)3/h7,9-10,17-18H,4-6,8,11-16H2,1-3H3.

What are the key properties of 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one?

1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one has a molecular weight of 517.60 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one is sourced from PubChem (CID 46076696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).