6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one

C22H13FN6O — CID 154604987

IUPAC6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one
SMILES[C-]#[N+]c1cn(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncc(F)cc3c2)nc1C
InChIInChI=1S/C22H13FN6O/c1-12-19(24-2)11-29(28-12)22-16(9-17-20(30)5-6-25-21(17)27-22)13-3-4-18-14(7-13)8-15(23)10-26-18/h3-11H,1H3,(H,25,27,30)
InChIKeyCKXPOZBXXIVKOQ-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.32
Rot. Bonds2

About 6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one

6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one (PubChem CID 154604987) has the molecular formula C22H13FN6O and a molecular weight of 396.39 g/mol. Its IUPAC name is 6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one
PubChem CID154604987
Molecular FormulaC22H13FN6O
Molecular Weight396.39 g/mol
Exact Mass396.11
IUPAC Name6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one
SMILES[C-]#[N+]c1cn(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncc(F)cc3c2)nc1C
InChIInChI=1S/C22H13FN6O/c1-12-19(24-2)11-29(28-12)22-16(9-17-20(30)5-6-25-21(17)27-22)13-3-4-18-14(7-13)8-15(23)10-26-18/h3-11H,1H3,(H,25,27,30)
InChIKeyCKXPOZBXXIVKOQ-UHFFFAOYSA-N
XLogP4.32
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Capmatinib
CID 25145656
Capmatinib Hydrochloride
CID 122201352
8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138753211
2-Fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137634498
2-Fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137639212
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
4-[3-[1-[5,7-Difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzamide
CID 137657796
8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
CID 137175122
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
CID 122179445
6-[4-methyl-1-(6-methyl-2-pyridinyl)pyrazol-5-yl]-3H-quinazolin-4-one
CID 136254194

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one (CID 154604987) is 6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one is [C-]#[N+]c1cn(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncc(F)cc3c2)nc1C.
What is the InChIKey of 6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one?
The InChIKey is CKXPOZBXXIVKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN6O/c1-12-19(24-2)11-29(28-12)22-16(9-17-20(30)5-6-25-21(17)27-22)13-3-4-18-14(7-13)8-15(23)10-26-18/h3-11H,1H3,(H,25,27,30).
What are the key properties of 6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one?
6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one has a molecular weight of 396.39 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoroquinolin-6-yl)-7-(4-isocyano-3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 154604987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).