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

C27H31FN6O3 — CID 146530798

IUPAC7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one
SMILESCn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)c(F)cc3nnc21
InChIInChI=1S/C27H31FN6O3/c1-32-26-25(34(27(32)35)19-7-13-36-14-8-19)21-15-20(22(28)16-23(21)30-31-26)18-5-6-24(29-17-18)37-12-4-11-33-9-2-3-10-33/h5-6,15-17,19H,2-4,7-14H2,1H3
InChIKeyDGESEVCZNQHEPD-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.70
Rot. Bonds7

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

7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one (PubChem CID 146530798) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-pyrrolidin-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-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one
PubChem CID146530798
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one
SMILESCn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)c(F)cc3nnc21
InChIInChI=1S/C27H31FN6O3/c1-32-26-25(34(27(32)35)19-7-13-36-14-8-19)21-15-20(22(28)16-23(21)30-31-26)18-5-6-24(29-17-18)37-12-4-11-33-9-2-3-10-33/h5-6,15-17,19H,2-4,7-14H2,1H3
InChIKeyDGESEVCZNQHEPD-UHFFFAOYSA-N
XLogP3.70
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.70
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-pyrrolidin-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-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one (CID 146530798) is 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one is Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)c(F)cc3nnc21.
What is the InChIKey of 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one?
The InChIKey is DGESEVCZNQHEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-32-26-25(34(27(32)35)19-7-13-36-14-8-19)21-15-20(22(28)16-23(21)30-31-26)18-5-6-24(29-17-18)37-12-4-11-33-9-2-3-10-33/h5-6,15-17,19H,2-4,7-14H2,1H3.
What are the key properties of 7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one?
7-fluoro-3-methyl-1-(oxan-4-yl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one has a molecular weight of 506.58 g/mol, XLogP of 3.70, 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-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]cinnolin-2-one is sourced from PubChem (CID 146530798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).