7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one

C21H21FN4O4 — CID 170108648

IUPAC7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1cc2nccc(=O)n2nc1N1CC[C@H](Oc2ccc3c(c2)OCCO3)[C@@H](F)C1
InChIInChI=1S/C21H21FN4O4/c1-13-10-19-23-6-4-20(27)26(19)24-21(13)25-7-5-16(15(22)12-25)30-14-2-3-17-18(11-14)29-9-8-28-17/h2-4,6,10-11,15-16H,5,7-9,12H2,1H3/t15-,16-/m0/s1
InChIKeyKBZWTVWFXLICPV-HOTGVXAUSA-N
MW412.42 g/mol
LogP2.16
Rot. Bonds3

About 7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one

7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one (PubChem CID 170108648) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
PubChem CID170108648
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1cc2nccc(=O)n2nc1N1CC[C@H](Oc2ccc3c(c2)OCCO3)[C@@H](F)C1
InChIInChI=1S/C21H21FN4O4/c1-13-10-19-23-6-4-20(27)26(19)24-21(13)25-7-5-16(15(22)12-25)30-14-2-3-17-18(11-14)29-9-8-28-17/h2-4,6,10-11,15-16H,5,7-9,12H2,1H3/t15-,16-/m0/s1
InChIKeyKBZWTVWFXLICPV-HOTGVXAUSA-N
XLogP2.16
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 174100413
CID 174100413
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
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 174100438
CID 174100438
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-3,7-dimethylpyrimido[1,2-a]pyrimidin-6-one
CID 178171859
CID 174100385
CID 174100385
(7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277429
2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277543
CID 174100395
CID 174100395
6-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine
CID 177019887
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide
CID 98066069

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 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) is 7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one is Cc1cc2nccc(=O)n2nc1N1CC[C@H](Oc2ccc3c(c2)OCCO3)[C@@H](F)C1.
What is the InChIKey of 7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
The InChIKey is KBZWTVWFXLICPV-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-13-10-19-23-6-4-20(27)26(19)24-21(13)25-7-5-16(15(22)12-25)30-14-2-3-17-18(11-14)29-9-8-28-17/h2-4,6,10-11,15-16H,5,7-9,12H2,1H3/t15-,16-/m0/s1.
What are the key properties of 7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one has a molecular weight of 412.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 170108648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).