3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid

C20H18FN5O3 — CID 160779461

IUPAC3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid
SMILESO=CO.[C-]#[N+]c1ccc2ncc3nc(Cc4cc(C)on4)n(C(C)CF)c3c2c1
InChIInChI=1S/C19H16FN5O.CH2O2/c1-11(9-20)25-18(8-14-6-12(2)26-24-14)23-17-10-22-16-5-4-13(21-3)7-15(16)19(17)25;2-1-3/h4-7,10-11H,8-9H2,1-2H3;1H,(H,2,3)
InChIKeySAJPKOQVTQBLGZ-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.25
Rot. Bonds4

About 3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid

3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid (PubChem CID 160779461) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid.

Molecular Properties

Compound Name3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid
PubChem CID160779461
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid
SMILESO=CO.[C-]#[N+]c1ccc2ncc3nc(Cc4cc(C)on4)n(C(C)CF)c3c2c1
InChIInChI=1S/C19H16FN5O.CH2O2/c1-11(9-20)25-18(8-14-6-12(2)26-24-14)23-17-10-22-16-5-4-13(21-3)7-15(16)19(17)25;2-1-3/h4-7,10-11H,8-9H2,1-2H3;1H,(H,2,3)
InChIKeySAJPKOQVTQBLGZ-UHFFFAOYSA-N
XLogP4.25
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole
CID 140778496
4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol
CID 140778523
formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole
CID 161154707
2-cyclopropyl-4-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,3-oxazole;formic acid
CID 158622591
formic acid;8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]-2-[(3-methylpyrazol-1-yl)methyl]imidazo[4,5-c]quinoline
CID 158120988
3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 140778475
1-cyclobutyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 126691412
[(2S)-4-[8-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 126712399
3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole
CID 142423810
N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide
CID 176873135
3-[(8-fluoro-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole
CID 126712345
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde
CID 96624372

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid?
The IUPAC name of 3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid (CID 160779461) is 3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid.
What is the SMILES notation for 3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid?
The canonical SMILES for 3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid is O=CO.[C-]#[N+]c1ccc2ncc3nc(Cc4cc(C)on4)n(C(C)CF)c3c2c1.
What is the InChIKey of 3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid?
The InChIKey is SAJPKOQVTQBLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O.CH2O2/c1-11(9-20)25-18(8-14-6-12(2)26-24-14)23-17-10-22-16-5-4-13(21-3)7-15(16)19(17)25;2-1-3/h4-7,10-11H,8-9H2,1-2H3;1H,(H,2,3).
What are the key properties of 3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid?
3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid has a molecular weight of 395.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid is sourced from PubChem (CID 160779461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).