5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one

C22H23FN6O3 — CID 121305298

IUPAC5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2c1ccc(-c1[nH]ncc1COC1CN(C(=O)c3cnn(C)c3)C1)c2F
InChIInChI=1S/C22H23FN6O3/c1-27-9-13(8-25-27)22(31)29-10-15(11-29)32-12-14-7-24-26-21(14)17-3-5-18-16(20(17)23)4-6-19(30)28(18)2/h3,5,7-9,15H,4,6,10-12H2,1-2H3,(H,24,26)
InChIKeyGTWNEDMMICJJJK-UHFFFAOYSA-N
MW438.46 g/mol
LogP1.90
Rot. Bonds5

About 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one

5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one (PubChem CID 121305298) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
PubChem CID121305298
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2c1ccc(-c1[nH]ncc1COC1CN(C(=O)c3cnn(C)c3)C1)c2F
InChIInChI=1S/C22H23FN6O3/c1-27-9-13(8-25-27)22(31)29-10-15(11-29)32-12-14-7-24-26-21(14)17-3-5-18-16(20(17)23)4-6-19(30)28(18)2/h3,5,7-9,15H,4,6,10-12H2,1-2H3,(H,24,26)
InChIKeyGTWNEDMMICJJJK-UHFFFAOYSA-N
XLogP1.90
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one (CID 121305298) is 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2c1ccc(-c1[nH]ncc1COC1CN(C(=O)c3cnn(C)c3)C1)c2F.
What is the InChIKey of 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one?
The InChIKey is GTWNEDMMICJJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-27-9-13(8-25-27)22(31)29-10-15(11-29)32-12-14-7-24-26-21(14)17-3-5-18-16(20(17)23)4-6-19(30)28(18)2/h3,5,7-9,15H,4,6,10-12H2,1-2H3,(H,24,26).
What are the key properties of 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one?
5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 438.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxymethyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 121305298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).