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

C25H29FN4O2 — CID 98133424

IUPAC2-[[(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
SMILESC=CCn1cc(CN2[C@@H]3CC[C@@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccc(F)cc21
InChIInChI=1S/C25H29FN4O2/c1-3-10-28-14-18(22-8-5-19(26)11-23(22)28)15-29-20-6-7-21(29)13-25(32,12-20)16-30-24(31)9-4-17(2)27-30/h3-5,8-9,11,14,20-21,32H,1,6-7,10,12-13,15-16H2,2H3/t20-,21-/m1/s1
InChIKeyKGROOVCAWUGKPI-NHCUHLMSSA-N
MW436.53 g/mol
LogP3.39
Rot. Bonds6

About 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

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 (PubChem CID 98133424) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID98133424
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name2-[[(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
SMILESC=CCn1cc(CN2[C@@H]3CC[C@@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccc(F)cc21
InChIInChI=1S/C25H29FN4O2/c1-3-10-28-14-18(22-8-5-19(26)11-23(22)28)15-29-20-6-7-21(29)13-25(32,12-20)16-30-24(31)9-4-17(2)27-30/h3-5,8-9,11,14,20-21,32H,1,6-7,10,12-13,15-16H2,2H3/t20-,21-/m1/s1
InChIKeyKGROOVCAWUGKPI-NHCUHLMSSA-N
XLogP3.39
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1cc(CN2[C@@H]3CC[C@@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccc(F)cc21.
What is the InChIKey of 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?
The InChIKey is KGROOVCAWUGKPI-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-3-10-28-14-18(22-8-5-19(26)11-23(22)28)15-29-20-6-7-21(29)13-25(32,12-20)16-30-24(31)9-4-17(2)27-30/h3-5,8-9,11,14,20-21,32H,1,6-7,10,12-13,15-16H2,2H3/t20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 436.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98133424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).