[5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate

C22H17FN6O5 — CID 122589385

IUPAC[5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1ncc(OC(=O)O)cc1F)c(=O)n3C
InChIInChI=1S/C22H17FN6O5/c1-27-10-11(7-26-27)13-5-14-16(6-18(13)33-3)24-9-17-19(14)29(21(30)28(17)2)20-15(23)4-12(8-25-20)34-22(31)32/h4-10H,1-3H3,(H,31,32)
InChIKeyNNBCXHHMBJXUTB-UHFFFAOYSA-N
MW464.41 g/mol
LogP2.88
Rot. Bonds4

About [5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate

[5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate (PubChem CID 122589385) has the molecular formula C22H17FN6O5 and a molecular weight of 464.41 g/mol. Its IUPAC name is [5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate
PubChem CID122589385
Molecular FormulaC22H17FN6O5
Molecular Weight464.41 g/mol
Exact Mass464.12
IUPAC Name[5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1ncc(OC(=O)O)cc1F)c(=O)n3C
InChIInChI=1S/C22H17FN6O5/c1-27-10-11(7-26-27)13-5-14-16(6-18(13)33-3)24-9-17-19(14)29(21(30)28(17)2)20-15(23)4-12(8-25-20)34-22(31)32/h4-10H,1-3H3,(H,31,32)
InChIKeyNNBCXHHMBJXUTB-UHFFFAOYSA-N
XLogP2.88
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

1-[5-[1-(azetidin-3-yl)ethoxy]-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
CID 134325519
1-(3,5-difluoro-4-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
CID 122589435
1-[3-fluoro-5-(trideuteriomethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
CID 122589373
1-(3-fluoro-5-methoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methyltriazol-4-yl)imidazo[4,5-c]quinolin-2-one
CID 134325566
1-(3-fluoro-5-methoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-one
CID 134325571
1-(5-ethenyl-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
CID 145161742
8-(1,3-dimethylpyrazol-4-yl)-1-(3-fluoro-2-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one;1-(3-fluoro-5-methyl-4-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one;1-(3-fluoro-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one;7-methoxy-3-methyl-1-(3-methyl-4-pyridinyl)-8-(2H-pyrrol-4-yl)imidazo[4,5-c]quinolin-2-one
CID 161317294
N-(3,5-difluoro-4-pyridinyl)-N-[7-methoxy-3-methyl-6-(1-methylpyrazol-4-yl)quinolin-4-yl]acetamide
CID 145161808
8-(1,3-dimethylpyrazol-4-yl)-1-(4-fluoro-2-methoxy-1H-pyrrol-3-yl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one
CID 155160544
8-(1-ethylpyrazol-4-yl)-1-(3-fluoro-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one;8-(1-ethylpyrazol-4-yl)-7-methoxy-3-methyl-1-(3-methyl-4-pyridinyl)imidazo[4,5-c]quinolin-2-one;1-(5-fluoropyrimidin-4-yl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one;7-methoxy-1-(3-methoxy-4-pyridinyl)-3-methyl-8-(2H-pyrrol-4-yl)imidazo[4,5-c]quinolin-2-one
CID 160627704
8-(1,3-dimethylpyrazol-4-yl)-1-(3-ethoxy-5-fluoro-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one
CID 148708079
8-(1,3-dimethylpyrazol-4-yl)-1-(5-fluoro-3-methoxy-2-methyl-2,3-dihydropyridin-4-yl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one
CID 170013527

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate?
The IUPAC name of [5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate (CID 122589385) is [5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate?
The canonical SMILES for [5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate is COc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1ncc(OC(=O)O)cc1F)c(=O)n3C.
What is the InChIKey of [5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate?
The InChIKey is NNBCXHHMBJXUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O5/c1-27-10-11(7-26-27)13-5-14-16(6-18(13)33-3)24-9-17-19(14)29(21(30)28(17)2)20-15(23)4-12(8-25-20)34-22(31)32/h4-10H,1-3H3,(H,31,32).
What are the key properties of [5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate?
[5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate has a molecular weight of 464.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-[7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 122589385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).