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

C28H32FN5O3 — CID 118499636

About 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118499636) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

• Compound Name: 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
• PubChem CID: 118499636
• Molecular Formula: C28H32FN5O3
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.25
• IUPAC Name: 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
• SMILES: Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)c(F)cc3ncc21
• InChI: InChI=1S/C28H32FN5O3/c1-32-25-17-30-24-15-23(29)21(14-22(24)27(25)34(28(32)35)20-6-4-12-36-18-20)19-7-8-26(31-16-19)37-13-5-11-33-9-2-3-10-33/h7-8,14-17,20H,2-6,9-13,18H2,1H3/t20-/m0/s1
• InChIKey: IJNIRMWVECLJOY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?

The IUPAC name of 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (CID 118499636) is 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.

What is the SMILES notation for 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?

The canonical SMILES for 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)c(F)cc3ncc21.

What is the InChIKey of 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?

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

What are the key properties of 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?

7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]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 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118499636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).