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

C31H37F2N7O3 — CID 67285815

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

4-[5,7-difluoro-3-methyl-4-(6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]-1-yl)quinolin-2-yl]-N-methylpiperazine-1-carboxamide (PubChem CID 67285815) has the molecular formula C31H37F2N7O3 and a molecular weight of 593.68 g/mol. Its IUPAC name is 4-[5,7-difluoro-3-methyl-4-(6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]-1-yl)quinolin-2-yl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5,7-difluoro-3-methyl-4-(6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]-1-yl)quinolin-2-yl]-N-methylpiperazine-1-carboxamide
• PubChem CID: 67285815
• Molecular Formula: C31H37F2N7O3
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.29
• IUPAC Name: 4-[5,7-difluoro-3-methyl-4-(6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]-1-yl)quinolin-2-yl]-N-methylpiperazine-1-carboxamide
• SMILES: CNC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(N3CC4(CCOCC4)c4ncc(N5CCOCC5)cc43)c2C)CC1
• InChI: InChI=1S/C31H37F2N7O3/c1-20-27(26-23(33)15-21(32)16-24(26)36-29(20)38-5-7-39(8-6-38)30(41)34-2)40-19-31(3-11-42-12-4-31)28-25(40)17-22(18-35-28)37-9-13-43-14-10-37/h15-18H,3-14,19H2,1-2H3,(H,34,41)
• InChIKey: XHVSXMIIXJFKRH-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5,7-difluoro-3-methyl-4-(6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]-1-yl)quinolin-2-yl]-N-methylpiperazine-1-carboxamide (CID 67285815) is 4-[5,7-difluoro-3-methyl-4-(6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]-1-yl)quinolin-2-yl]-N-methylpiperazine-1-carboxamide.

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

The canonical SMILES for 4-[5,7-difluoro-3-methyl-4-(6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]-1-yl)quinolin-2-yl]-N-methylpiperazine-1-carboxamide is CNC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(N3CC4(CCOCC4)c4ncc(N5CCOCC5)cc43)c2C)CC1.

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

The InChIKey is XHVSXMIIXJFKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O3/c1-20-27(26-23(33)15-21(32)16-24(26)36-29(20)38-5-7-39(8-6-38)30(41)34-2)40-19-31(3-11-42-12-4-31)28-25(40)17-22(18-35-28)37-9-13-43-14-10-37/h15-18H,3-14,19H2,1-2H3,(H,34,41).

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

4-[5,7-difluoro-3-methyl-4-(6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]-1-yl)quinolin-2-yl]-N-methylpiperazine-1-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,7-difluoro-3-methyl-4-(6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]-1-yl)quinolin-2-yl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 67285815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).