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

C28H32F2N6O3 — CID 146530473

IUPAC7-fluoro-8-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
SMILESCn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCC(F)CC5)nc4)c(F)cc3nnc21
InChIInChI=1S/C28H32F2N6O3/c1-34-27-26(36(28(34)37)20-7-13-38-14-8-20)22-15-21(23(30)16-24(22)32-33-27)18-3-4-25(31-17-18)39-12-2-9-35-10-5-19(29)6-11-35/h3-4,15-17,19-20H,2,5-14H2,1H3
InChIKeyMUMJEMFQAQJQMO-UHFFFAOYSA-N
MW538.60 g/mol
LogP4.04
Rot. Bonds7

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

7-fluoro-8-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one (PubChem CID 146530473) has the molecular formula C28H32F2N6O3 and a molecular weight of 538.60 g/mol. Its IUPAC name is 7-fluoro-8-[6-[3-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
PubChem CID146530473
Molecular FormulaC28H32F2N6O3
Molecular Weight538.60 g/mol
Exact Mass538.25
IUPAC Name7-fluoro-8-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
SMILESCn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCC(F)CC5)nc4)c(F)cc3nnc21
InChIInChI=1S/C28H32F2N6O3/c1-34-27-26(36(28(34)37)20-7-13-38-14-8-20)22-15-21(23(30)16-24(22)32-33-27)18-3-4-25(31-17-18)39-12-2-9-35-10-5-19(29)6-11-35/h3-4,15-17,19-20H,2,5-14H2,1H3
InChIKeyMUMJEMFQAQJQMO-UHFFFAOYSA-N
XLogP4.04
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.04
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-8-[6-[3-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one (CID 146530473) is 7-fluoro-8-[6-[3-(4-fluoropiperidin-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-(4-fluoropiperidin-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-(4-fluoropiperidin-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(OCCCN5CCC(F)CC5)nc4)c(F)cc3nnc21.
What is the InChIKey of 7-fluoro-8-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?
The InChIKey is MUMJEMFQAQJQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O3/c1-34-27-26(36(28(34)37)20-7-13-38-14-8-20)22-15-21(23(30)16-24(22)32-33-27)18-3-4-25(31-17-18)39-12-2-9-35-10-5-19(29)6-11-35/h3-4,15-17,19-20H,2,5-14H2,1H3.
What are the key properties of 7-fluoro-8-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?
7-fluoro-8-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one has a molecular weight of 538.60 g/mol, XLogP of 4.04, 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-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one is sourced from PubChem (CID 146530473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).