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

C28H33FN6O3 — CID 146530505

IUPAC7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one
SMILESCn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3nnc21
InChIInChI=1S/C28H33FN6O3/c1-33-27-26(35(28(33)36)20-8-14-37-15-9-20)22-16-21(23(29)17-24(22)31-32-27)19-6-7-25(30-18-19)38-13-5-12-34-10-3-2-4-11-34/h6-7,16-18,20H,2-5,8-15H2,1H3
InChIKeyMYKSPFTYAVPGOY-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.09
Rot. Bonds7

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

7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one (PubChem CID 146530505) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one.

Molecular Properties

Compound Name7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one
PubChem CID146530505
Molecular FormulaC28H33FN6O3
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Name7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one
SMILESCn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3nnc21
InChIInChI=1S/C28H33FN6O3/c1-33-27-26(35(28(33)36)20-8-14-37-15-9-20)22-16-21(23(29)17-24(22)31-32-27)19-6-7-25(30-18-19)38-13-5-12-34-10-3-2-4-11-34/h6-7,16-18,20H,2-5,8-15H2,1H3
InChIKeyMYKSPFTYAVPGOY-UHFFFAOYSA-N
XLogP4.09
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one?
The IUPAC name of 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one (CID 146530505) is 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one.
What is the SMILES notation for 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one?
The canonical SMILES for 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one is Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3nnc21.
What is the InChIKey of 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one?
The InChIKey is MYKSPFTYAVPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-33-27-26(35(28(33)36)20-8-14-37-15-9-20)22-16-21(23(29)17-24(22)31-32-27)19-6-7-25(30-18-19)38-13-5-12-34-10-3-2-4-11-34/h6-7,16-18,20H,2-5,8-15H2,1H3.
What are the key properties of 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one?
7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one has a molecular weight of 520.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one is sourced from PubChem (CID 146530505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).