4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one

C21H14F2N4O2 — CID 68891684

IUPAC4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCOc1ccnc2c1nc(C1=CC=C1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIInChI=1S/C21H14F2N4O2/c1-29-15-7-8-24-21-19(15)26-20(11-3-2-4-11)27(21)10-12-9-16(28)25-18-13(12)5-6-14(22)17(18)23/h2-9H,10H2,1H3,(H,25,28)
InChIKeyUXVWDXXSLAJPGG-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.56
Rot. Bonds4

About 4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one

4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 68891684) has the molecular formula C21H14F2N4O2 and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID68891684
Molecular FormulaC21H14F2N4O2
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCOc1ccnc2c1nc(C1=CC=C1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIInChI=1S/C21H14F2N4O2/c1-29-15-7-8-24-21-19(15)26-20(11-3-2-4-11)27(21)10-12-9-16(28)25-18-13(12)5-6-14(22)17(18)23/h2-9H,10H2,1H3,(H,25,28)
InChIKeyUXVWDXXSLAJPGG-UHFFFAOYSA-N
XLogP3.56
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one (CID 68891684) is 4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one is COc1ccnc2c1nc(C1=CC=C1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12.
What is the InChIKey of 4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is UXVWDXXSLAJPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O2/c1-29-15-7-8-24-21-19(15)26-20(11-3-2-4-11)27(21)10-12-9-16(28)25-18-13(12)5-6-14(22)17(18)23/h2-9H,10H2,1H3,(H,25,28).
What are the key properties of 4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 392.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclobutadienyl)-7-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 68891684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).