2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

C34H34F2N4O3 — CID 155038305

About 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (PubChem CID 155038305) has the molecular formula C34H34F2N4O3 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
• PubChem CID: 155038305
• Molecular Formula: C34H34F2N4O3
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.26
• IUPAC Name: 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
• SMILES: Cc1c(-c2nc3c(o2)CCN(C)C3)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C34H34F2N4O3/c1-20-23(24-9-7-11-26(21(24)2)33-38-28-19-39(3)15-12-29(28)41-33)8-6-10-25(20)32-37-27-16-22(18-40-13-4-5-14-40)30(43-34(35)36)17-31(27)42-32/h6-11,16-17,34H,4-5,12-15,18-19H2,1-3H3
• InChIKey: QAWFLZSFKICWAM-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 67.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?

The IUPAC name of 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (CID 155038305) is 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.

What is the SMILES notation for 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?

The canonical SMILES for 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is Cc1c(-c2nc3c(o2)CCN(C)C3)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(OC(F)F)cc3o2)c1C.

What is the InChIKey of 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?

The InChIKey is QAWFLZSFKICWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N4O3/c1-20-23(24-9-7-11-26(21(24)2)33-38-28-19-39(3)15-12-29(28)41-33)8-6-10-25(20)32-37-27-16-22(18-40-13-4-5-14-40)30(43-34(35)36)17-31(27)42-32/h6-11,16-17,34H,4-5,12-15,18-19H2,1-3H3.

What are the key properties of 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?

2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine has a molecular weight of 584.67 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 155038305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).