8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one

C28H32FN5O3 — CID 118499575

About 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one

8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118499575) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

• Compound Name: 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
• PubChem CID: 118499575
• Molecular Formula: C28H32FN5O3
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.25
• IUPAC Name: 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
• SMILES: Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4F)ccc3ncc21
• InChI: InChI=1S/C28H32FN5O3/c1-32-24-17-30-23-9-7-19(16-22(23)26(24)34(28(32)35)20-6-4-14-36-18-20)21-8-10-25(31-27(21)29)37-15-5-13-33-11-2-3-12-33/h7-10,16-17,20H,2-6,11-15,18H2,1H3/t20-/m0/s1
• InChIKey: MQEUUOSLBCMAPQ-FQEVSTJZSA-N
• XLogP: 4.31
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?

The IUPAC name of 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one (CID 118499575) is 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one.

What is the SMILES notation for 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?

The canonical SMILES for 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one is Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4F)ccc3ncc21.

What is the InChIKey of 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?

The InChIKey is MQEUUOSLBCMAPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-32-24-17-30-23-9-7-19(16-22(23)26(24)34(28(32)35)20-6-4-14-36-18-20)21-8-10-25(31-27(21)29)37-15-5-13-33-11-2-3-12-33/h7-10,16-17,20H,2-6,11-15,18H2,1H3/t20-/m0/s1.

What are the key properties of 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?

8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 505.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-fluoro-6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118499575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).