8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one

C17H12BrFN4O3 — CID 122589369

IUPAC8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3[nH]c(=O)n(-c4c(F)cncc4OC)c3c2cc1Br
InChIInChI=1S/C17H12BrFN4O3/c1-25-13-4-11-8(3-9(13)18)15-12(6-21-11)22-17(24)23(15)16-10(19)5-20-7-14(16)26-2/h3-7H,1-2H3,(H,22,24)
InChIKeyWMSNJVGRLHELJP-UHFFFAOYSA-N
MW419.21 g/mol
LogP3.18
Rot. Bonds3

About 8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one

8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one (PubChem CID 122589369) has the molecular formula C17H12BrFN4O3 and a molecular weight of 419.21 g/mol. Its IUPAC name is 8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one
PubChem CID122589369
Molecular FormulaC17H12BrFN4O3
Molecular Weight419.21 g/mol
Exact Mass418.01
IUPAC Name8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3[nH]c(=O)n(-c4c(F)cncc4OC)c3c2cc1Br
InChIInChI=1S/C17H12BrFN4O3/c1-25-13-4-11-8(3-9(13)18)15-12(6-21-11)22-17(24)23(15)16-10(19)5-20-7-14(16)26-2/h3-7H,1-2H3,(H,22,24)
InChIKeyWMSNJVGRLHELJP-UHFFFAOYSA-N
XLogP3.18
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one (CID 122589369) is 8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one is COc1cc2ncc3[nH]c(=O)n(-c4c(F)cncc4OC)c3c2cc1Br.
What is the InChIKey of 8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is WMSNJVGRLHELJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O3/c1-25-13-4-11-8(3-9(13)18)15-12(6-21-11)22-17(24)23(15)16-10(19)5-20-7-14(16)26-2/h3-7H,1-2H3,(H,22,24).
What are the key properties of 8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one?
8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 419.21 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 122589369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).