6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one

C22H26FN3O2 — CID 98133443

IUPAC6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(C2CC2)nn1CC1(O)C[C@@H]2CC[C@@H](C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H26FN3O2/c23-17-5-1-15(2-6-17)13-25-18-7-8-19(25)12-22(28,11-18)14-26-21(27)10-9-20(24-26)16-3-4-16/h1-2,5-6,9-10,16,18-19,28H,3-4,7-8,11-14H2/t18-,19-/m0/s1
InChIKeyBBHHPFQEFMGBND-OALUTQOASA-N
MW383.47 g/mol
LogP2.82
Rot. Bonds5

About 6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one

6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one (PubChem CID 98133443) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
PubChem CID98133443
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(C2CC2)nn1CC1(O)C[C@@H]2CC[C@@H](C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H26FN3O2/c23-17-5-1-15(2-6-17)13-25-18-7-8-19(25)12-22(28,11-18)14-26-21(27)10-9-20(24-26)16-3-4-16/h1-2,5-6,9-10,16,18-19,28H,3-4,7-8,11-14H2/t18-,19-/m0/s1
InChIKeyBBHHPFQEFMGBND-OALUTQOASA-N
XLogP2.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
CID 110235038
6-cyclopropyl-2-[[(1R,5R)-8-[(2,3-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
CID 98133458
6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
CID 98133465
2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 98133306
2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 98133372
2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one
CID 110216319
2-[[(1R,5R)-8-[(6-fluoro-1-prop-2-enylindol-3-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 98133424
2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one
CID 110234405
2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 110234838
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-fluorobenzamide
CID 122277818
2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 125037325
8-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 58946811

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one (CID 98133443) is 6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one is O=c1ccc(C2CC2)nn1CC1(O)C[C@@H]2CC[C@@H](C1)N2Cc1ccc(F)cc1.
What is the InChIKey of 6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
The InChIKey is BBHHPFQEFMGBND-OALUTQOASA-N. The full InChI is InChI=1S/C22H26FN3O2/c23-17-5-1-15(2-6-17)13-25-18-7-8-19(25)12-22(28,11-18)14-26-21(27)10-9-20(24-26)16-3-4-16/h1-2,5-6,9-10,16,18-19,28H,3-4,7-8,11-14H2/t18-,19-/m0/s1.
What are the key properties of 6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one has a molecular weight of 383.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[[(1S,5S)-8-[(4-fluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 98133443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).