3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

C22H26F2N4O2 — CID 165417670

IUPAC3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](c4cc(F)cc(F)c4)N2C3)=NN1
InChIInChI=1S/C22H26F2N4O2/c23-16-7-14(8-17(24)9-16)19-2-1-3-20-15-6-13(11-28(19)20)10-27(12-15)22(30)18-4-5-21(29)26-25-18/h7-9,13,15,19-20H,1-6,10-12H2,(H,26,29)/t13-,15+,19+,20-/m0/s1
InChIKeyZKLVATRBNBKDHN-RVFRGNJDSA-N
MW416.47 g/mol
LogP2.60
Rot. Bonds2

About 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 165417670) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID165417670
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](c4cc(F)cc(F)c4)N2C3)=NN1
InChIInChI=1S/C22H26F2N4O2/c23-16-7-14(8-17(24)9-16)19-2-1-3-20-15-6-13(11-28(19)20)10-27(12-15)22(30)18-4-5-21(29)26-25-18/h7-9,13,15,19-20H,1-6,10-12H2,(H,26,29)/t13-,15+,19+,20-/m0/s1
InChIKeyZKLVATRBNBKDHN-RVFRGNJDSA-N
XLogP2.60
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Related Compounds

[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone
CID 165421011
[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone
CID 166614913
3-(pyrrolidine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 43397830
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166620690
3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110802367
3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166622725
3-[3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 60655820
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 166612447
1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide
CID 43397906
3-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 43420594
[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 166620351
5-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
CID 166619963

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (CID 165417670) is 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](c4cc(F)cc(F)c4)N2C3)=NN1.
What is the InChIKey of 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ZKLVATRBNBKDHN-RVFRGNJDSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c23-16-7-14(8-17(24)9-16)19-2-1-3-20-15-6-13(11-28(19)20)10-27(12-15)22(30)18-4-5-21(29)26-25-18/h7-9,13,15,19-20H,1-6,10-12H2,(H,26,29)/t13-,15+,19+,20-/m0/s1.
What are the key properties of 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 416.47 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 165417670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).