4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C28H36FN3O3 — CID 15979322

IUPAC4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)cc1
InChIInChI=1S/C28H36FN3O3/c1-22-4-2-15-30(22)16-3-19-34-26-11-9-24(10-12-26)31-17-13-28(14-18-31)21-32(27(33)20-35-28)25-7-5-23(29)6-8-25/h5-12,22H,2-4,13-21H2,1H3/t22-/m1/s1
InChIKeyHFNZPSHFKNKWNF-JOCHJYFZSA-N
MW481.61 g/mol
LogP4.48
Rot. Bonds7

About 4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 15979322) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID15979322
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)cc1
InChIInChI=1S/C28H36FN3O3/c1-22-4-2-15-30(22)16-3-19-34-26-11-9-24(10-12-26)31-17-13-28(14-18-31)21-32(27(33)20-35-28)25-7-5-23(29)6-8-25/h5-12,22H,2-4,13-21H2,1H3/t22-/m1/s1
InChIKeyHFNZPSHFKNKWNF-JOCHJYFZSA-N
XLogP4.48
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 15979322) is 4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HFNZPSHFKNKWNF-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-22-4-2-15-30(22)16-3-19-34-26-11-9-24(10-12-26)31-17-13-28(14-18-31)21-32(27(33)20-35-28)25-7-5-23(29)6-8-25/h5-12,22H,2-4,13-21H2,1H3/t22-/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 481.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 15979322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).