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

C23H27F2N3O3 — CID 98133465

IUPAC6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]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)N2Cc1ccccc1OC(F)F
InChIInChI=1S/C23H27F2N3O3/c24-22(25)31-20-4-2-1-3-16(20)13-27-17-7-8-18(27)12-23(30,11-17)14-28-21(29)10-9-19(26-28)15-5-6-15/h1-4,9-10,15,17-18,22,30H,5-8,11-14H2/t17-,18-/m0/s1
InChIKeyXSXAQCUYHSKVQD-ROUUACIJSA-N
MW431.48 g/mol
LogP3.28
Rot. Bonds7

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

6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one (PubChem CID 98133465) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is 6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
PubChem CID98133465
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]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)N2Cc1ccccc1OC(F)F
InChIInChI=1S/C23H27F2N3O3/c24-22(25)31-20-4-2-1-3-16(20)13-27-17-7-8-18(27)12-23(30,11-17)14-28-21(29)10-9-19(26-28)15-5-6-15/h1-4,9-10,15,17-18,22,30H,5-8,11-14H2/t17-,18-/m0/s1
InChIKeyXSXAQCUYHSKVQD-ROUUACIJSA-N
XLogP3.28
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]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-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one (CID 98133465) is 6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]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-[[2-(difluoromethoxy)phenyl]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-[[2-(difluoromethoxy)phenyl]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)N2Cc1ccccc1OC(F)F.
What is the InChIKey of 6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
The InChIKey is XSXAQCUYHSKVQD-ROUUACIJSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c24-22(25)31-20-4-2-1-3-16(20)13-27-17-7-8-18(27)12-23(30,11-17)14-28-21(29)10-9-19(26-28)15-5-6-15/h1-4,9-10,15,17-18,22,30H,5-8,11-14H2/t17-,18-/m0/s1.
What are the key properties of 6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one has a molecular weight of 431.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[[(1S,5S)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 98133465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).