7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one

C22H23FN4O4 — CID 169021584

IUPAC7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1cc2nccc(=O)n2nc1N1CC[C@H](Oc2ccc3c(c2)OC(F)CO3)C[C@H]1C
InChIInChI=1S/C22H23FN4O4/c1-13-9-20-24-7-5-21(28)27(20)25-22(13)26-8-6-16(10-14(26)2)30-15-3-4-17-18(11-15)31-19(23)12-29-17/h3-5,7,9,11,14,16,19H,6,8,10,12H2,1-2H3/t14-,16+,19?/m1/s1
InChIKeyYTQBBKQNPBWWRP-ZMWCROOCSA-N
MW426.45 g/mol
LogP2.90
Rot. Bonds3

About 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one

7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one (PubChem CID 169021584) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
PubChem CID169021584
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1cc2nccc(=O)n2nc1N1CC[C@H](Oc2ccc3c(c2)OC(F)CO3)C[C@H]1C
InChIInChI=1S/C22H23FN4O4/c1-13-9-20-24-7-5-21(28)27(20)25-22(13)26-8-6-16(10-14(26)2)30-15-3-4-17-18(11-15)31-19(23)12-29-17/h3-5,7,9,11,14,16,19H,6,8,10,12H2,1-2H3/t14-,16+,19?/m1/s1
InChIKeyYTQBBKQNPBWWRP-ZMWCROOCSA-N
XLogP2.90
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one with MolForge

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Related Compounds

7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 170108648
2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 175901811
7-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)piperidin-1-yl]-8-methyl-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
CID 170108656
9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one
CID 169021594
CID 174100395
CID 174100395
CID 174100385
CID 174100385
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-3,7-dimethylpyrimido[1,2-a]pyrimidin-6-one
CID 178171859
6-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine
CID 177019887
7-[3-(4-fluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 168999080
CID 174100413
CID 174100413
CID 174100383
CID 174100383
CID 174100438
CID 174100438

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one (CID 169021584) is 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one is Cc1cc2nccc(=O)n2nc1N1CC[C@H](Oc2ccc3c(c2)OC(F)CO3)C[C@H]1C.
What is the InChIKey of 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
The InChIKey is YTQBBKQNPBWWRP-ZMWCROOCSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-13-9-20-24-7-5-21(28)27(20)25-22(13)26-8-6-16(10-14(26)2)30-15-3-4-17-18(11-15)31-19(23)12-29-17/h3-5,7,9,11,14,16,19H,6,8,10,12H2,1-2H3/t14-,16+,19?/m1/s1.
What are the key properties of 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one has a molecular weight of 426.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 169021584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).