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

C16H9BrF2N4O2 — CID 155699442

IUPAC8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3[nH]c(=O)n(-c4c(F)cncc4F)c3c2cc1Br
InChIInChI=1S/C16H9BrF2N4O2/c1-25-13-3-11-7(2-8(13)17)14-12(6-21-11)22-16(24)23(14)15-9(18)4-20-5-10(15)19/h2-6H,1H3,(H,22,24)
InChIKeyNMKLOIFTIPLHGB-UHFFFAOYSA-N
MW407.17 g/mol
LogP3.31
Rot. Bonds2

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

8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one (PubChem CID 155699442) has the molecular formula C16H9BrF2N4O2 and a molecular weight of 407.17 g/mol. Its IUPAC name is 8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one
PubChem CID155699442
Molecular FormulaC16H9BrF2N4O2
Molecular Weight407.17 g/mol
Exact Mass405.99
IUPAC Name8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3[nH]c(=O)n(-c4c(F)cncc4F)c3c2cc1Br
InChIInChI=1S/C16H9BrF2N4O2/c1-25-13-3-11-7(2-8(13)17)14-12(6-21-11)22-16(24)23(14)15-9(18)4-20-5-10(15)19/h2-6H,1H3,(H,22,24)
InChIKeyNMKLOIFTIPLHGB-UHFFFAOYSA-N
XLogP3.31
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one (CID 155699442) is 8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one is COc1cc2ncc3[nH]c(=O)n(-c4c(F)cncc4F)c3c2cc1Br.
What is the InChIKey of 8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is NMKLOIFTIPLHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF2N4O2/c1-25-13-3-11-7(2-8(13)17)14-12(6-21-11)22-16(24)23(14)15-9(18)4-20-5-10(15)19/h2-6H,1H3,(H,22,24).
What are the key properties of 8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one?
8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 407.17 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 155699442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).