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

C23H23F3N4O4 — CID 170108656

IUPAC7-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)piperidin-1-yl]-8-methyl-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
SMILESCc1cc2nc(C(F)(F)F)cc(=O)n2nc1N1CCC(Oc2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H23F3N4O4/c1-14-11-20-27-19(23(24,25)26)13-21(31)30(20)28-22(14)29-7-5-15(6-8-29)34-16-3-4-17-18(12-16)33-10-2-9-32-17/h3-4,11-13,15H,2,5-10H2,1H3
InChIKeyUGKCCFRBWCCYLV-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.63
Rot. Bonds3

About 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

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 (PubChem CID 170108656) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)piperidin-1-yl]-8-methyl-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
PubChem CID170108656
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name7-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)piperidin-1-yl]-8-methyl-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
SMILESCc1cc2nc(C(F)(F)F)cc(=O)n2nc1N1CCC(Oc2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H23F3N4O4/c1-14-11-20-27-19(23(24,25)26)13-21(31)30(20)28-22(14)29-7-5-15(6-8-29)34-16-3-4-17-18(12-16)33-10-2-9-32-17/h3-4,11-13,15H,2,5-10H2,1H3
InChIKeyUGKCCFRBWCCYLV-UHFFFAOYSA-N
XLogP3.63
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2nc(C(F)(F)F)cc(=O)n2nc1N1CCC(Oc2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 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?
The InChIKey is UGKCCFRBWCCYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-14-11-20-27-19(23(24,25)26)13-21(31)30(20)28-22(14)29-7-5-15(6-8-29)34-16-3-4-17-18(12-16)33-10-2-9-32-17/h3-4,11-13,15H,2,5-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 476.46 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170108656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).