7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one

C27H30F2N6O3 — CID 176637598

About 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one

7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one (PubChem CID 176637598) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one.

Molecular Properties

• Compound Name: 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
• PubChem CID: 176637598
• Molecular Formula: C27H30F2N6O3
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
• SMILES: Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(COCCN5CC[C@@H](F)C5)nc4)c(F)cc3nnc21
• InChI: InChI=1S/C27H30F2N6O3/c1-33-26-25(35(27(33)36)20-5-9-37-10-6-20)22-12-21(23(29)13-24(22)31-32-26)17-2-3-19(30-14-17)16-38-11-8-34-7-4-18(28)15-34/h2-3,12-14,18,20H,4-11,15-16H2,1H3/t18-/m1/s1
• InChIKey: WNGMOTZCSXDSPE-GOSISDBHSA-N
• XLogP: 3.40
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?

The IUPAC name of 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one (CID 176637598) is 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one.

What is the SMILES notation for 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?

The canonical SMILES for 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one is Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(COCCN5CC[C@@H](F)C5)nc4)c(F)cc3nnc21.

What is the InChIKey of 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?

The InChIKey is WNGMOTZCSXDSPE-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-33-26-25(35(27(33)36)20-5-9-37-10-6-20)22-12-21(23(29)13-24(22)31-32-26)17-2-3-19(30-14-17)16-38-11-8-34-7-4-18(28)15-34/h2-3,12-14,18,20H,4-11,15-16H2,1H3/t18-/m1/s1.

What are the key properties of 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?

7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one has a molecular weight of 524.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-8-[6-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one is sourced from PubChem (CID 176637598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).