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

C27H30F2N6O3 — CID 146530808

IUPAC7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
SMILESCn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CC[C@@H](F)C5)nc4)c(F)cc3nnc21
InChIInChI=1S/C27H30F2N6O3/c1-33-26-25(35(27(33)36)19-6-11-37-12-7-19)21-13-20(22(29)14-23(21)31-32-26)17-3-4-24(30-15-17)38-10-2-8-34-9-5-18(28)16-34/h3-4,13-15,18-19H,2,5-12,16H2,1H3/t18-/m1/s1
InChIKeyFYUXTAVOLODVAU-GOSISDBHSA-N
MW524.57 g/mol
LogP3.65
Rot. Bonds7

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

7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one (PubChem CID 146530808) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one.

Molecular Properties

Compound Name7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
PubChem CID146530808
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
SMILESCn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CC[C@@H](F)C5)nc4)c(F)cc3nnc21
InChIInChI=1S/C27H30F2N6O3/c1-33-26-25(35(27(33)36)19-6-11-37-12-7-19)21-13-20(22(29)14-23(21)31-32-26)17-3-4-24(30-15-17)38-10-2-8-34-9-5-18(28)16-34/h3-4,13-15,18-19H,2,5-12,16H2,1H3/t18-/m1/s1
InChIKeyFYUXTAVOLODVAU-GOSISDBHSA-N
XLogP3.65
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?
The IUPAC name of 7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one (CID 146530808) is 7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-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-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?
The canonical SMILES for 7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one is Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CC[C@@H](F)C5)nc4)c(F)cc3nnc21.
What is the InChIKey of 7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?
The InChIKey is FYUXTAVOLODVAU-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-33-26-25(35(27(33)36)19-6-11-37-12-7-19)21-13-20(22(29)14-23(21)31-32-26)17-3-4-24(30-15-17)38-10-2-8-34-9-5-18(28)16-34/h3-4,13-15,18-19H,2,5-12,16H2,1H3/t18-/m1/s1.
What are the key properties of 7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?
7-fluoro-8-[6-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-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 3.65, 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-[3-[(3R)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one is sourced from PubChem (CID 146530808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).