(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

C25H31FN4O2 — CID 129055723

IUPAC(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESCCCCOc1ccc(N2C[C@@H]3C[C@H]2CN3[C@@H]2CCN(Cc3ccc(F)cc3)C2=O)nc1
InChIInChI=1S/C25H31FN4O2/c1-2-3-12-32-22-8-9-24(27-14-22)30-17-20-13-21(30)16-29(20)23-10-11-28(25(23)31)15-18-4-6-19(26)7-5-18/h4-9,14,20-21,23H,2-3,10-13,15-17H2,1H3/t20-,21-,23+/m0/s1
InChIKeyVRKRYLLMWPUAMS-QNWVGRARSA-N
MW438.55 g/mol
LogP3.46
Rot. Bonds8

About (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 129055723) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID129055723
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESCCCCOc1ccc(N2C[C@@H]3C[C@H]2CN3[C@@H]2CCN(Cc3ccc(F)cc3)C2=O)nc1
InChIInChI=1S/C25H31FN4O2/c1-2-3-12-32-22-8-9-24(27-14-22)30-17-20-13-21(30)16-29(20)23-10-11-28(25(23)31)15-18-4-6-19(26)7-5-18/h4-9,14,20-21,23H,2-3,10-13,15-17H2,1H3/t20-,21-,23+/m0/s1
InChIKeyVRKRYLLMWPUAMS-QNWVGRARSA-N
XLogP3.46
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (CID 129055723) is (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is CCCCOc1ccc(N2C[C@@H]3C[C@H]2CN3[C@@H]2CCN(Cc3ccc(F)cc3)C2=O)nc1.
What is the InChIKey of (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is VRKRYLLMWPUAMS-QNWVGRARSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-2-3-12-32-22-8-9-24(27-14-22)30-17-20-13-21(30)16-29(20)23-10-11-28(25(23)31)15-18-4-6-19(26)7-5-18/h4-9,14,20-21,23H,2-3,10-13,15-17H2,1H3/t20-,21-,23+/m0/s1.
What are the key properties of (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 438.55 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 129055723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).