1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one

C30H25FN6O — CID 11978550

IUPAC1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n(-c2ccc(N3CCNCC3)c(F)c2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C30H25FN6O/c1-35-28-18-34-26-8-6-19(21-14-20-4-2-3-5-25(20)33-17-21)15-23(26)29(28)37(30(35)38)22-7-9-27(24(31)16-22)36-12-10-32-11-13-36/h2-9,14-18,32H,10-13H2,1H3
InChIKeyAKBZZBAZJOXABP-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.64
Rot. Bonds3

About 1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one

1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one (PubChem CID 11978550) has the molecular formula C30H25FN6O and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
PubChem CID11978550
Molecular FormulaC30H25FN6O
Molecular Weight504.57 g/mol
Exact Mass504.21
IUPAC Name1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n(-c2ccc(N3CCNCC3)c(F)c2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C30H25FN6O/c1-35-28-18-34-26-8-6-19(21-14-20-4-2-3-5-25(20)33-17-21)15-23(26)29(28)37(30(35)38)22-7-9-27(24(31)16-22)36-12-10-32-11-13-36/h2-9,14-18,32H,10-13H2,1H3
InChIKeyAKBZZBAZJOXABP-UHFFFAOYSA-N
XLogP4.64
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one (CID 11978550) is 1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one is Cn1c(=O)n(-c2ccc(N3CCNCC3)c(F)c2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21.
What is the InChIKey of 1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
The InChIKey is AKBZZBAZJOXABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O/c1-35-28-18-34-26-8-6-19(21-14-20-4-2-3-5-25(20)33-17-21)15-23(26)29(28)37(30(35)38)22-7-9-27(24(31)16-22)36-12-10-32-11-13-36/h2-9,14-18,32H,10-13H2,1H3.
What are the key properties of 1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one has a molecular weight of 504.57 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-piperazin-1-ylphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 11978550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).