1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]

C33H34F2N4O4S — CID 67284578

About 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]

1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] (PubChem CID 67284578) has the molecular formula C33H34F2N4O4S and a molecular weight of 620.72 g/mol. Its IUPAC name is 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane].

Molecular Properties

• Compound Name: 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
• PubChem CID: 67284578
• Molecular Formula: C33H34F2N4O4S
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.23
• IUPAC Name: 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
• SMILES: Cc1ccc(S(C)(=O)=O)c(-c2nc3cc(F)cc(F)c3c(N3CC4(CCOCC4)c4ncc(N5CCOCC5)cc43)c2C)c1
• InChI: InChI=1S/C33H34F2N4O4S/c1-20-4-5-28(44(3,40)41)24(14-20)30-21(2)31(29-25(35)15-22(34)16-26(29)37-30)39-19-33(6-10-42-11-7-33)32-27(39)17-23(18-36-32)38-8-12-43-13-9-38/h4-5,14-18H,6-13,19H2,1-3H3
• InChIKey: KZGAAHOMHSAJJZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?

The IUPAC name of 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] (CID 67284578) is 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane].

What is the SMILES notation for 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?

The canonical SMILES for 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] is Cc1ccc(S(C)(=O)=O)c(-c2nc3cc(F)cc(F)c3c(N3CC4(CCOCC4)c4ncc(N5CCOCC5)cc43)c2C)c1.

What is the InChIKey of 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?

The InChIKey is KZGAAHOMHSAJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O4S/c1-20-4-5-28(44(3,40)41)24(14-20)30-21(2)31(29-25(35)15-22(34)16-26(29)37-30)39-19-33(6-10-42-11-7-33)32-27(39)17-23(18-36-32)38-8-12-43-13-9-38/h4-5,14-18H,6-13,19H2,1-3H3.

What are the key properties of 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?

1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] has a molecular weight of 620.72 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] is sourced from PubChem (CID 67284578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).