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

C21H23FN4O2 — CID 129055553

IUPAC1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
SMILESO=C1C(N2C[C@@H]3C[C@H]2CN3c2ccc(O)cn2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2/c22-15-3-1-14(2-4-15)11-24-8-7-19(21(24)28)25-12-17-9-16(25)13-26(17)20-6-5-18(27)10-23-20/h1-6,10,16-17,19,27H,7-9,11-13H2/t16-,17-,19?/m0/s1
InChIKeyODMXPNCORWXOAD-YGYNJSFOSA-N
MW382.44 g/mol
LogP1.99
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (PubChem CID 129055553) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
PubChem CID129055553
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
SMILESO=C1C(N2C[C@@H]3C[C@H]2CN3c2ccc(O)cn2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2/c22-15-3-1-14(2-4-15)11-24-8-7-19(21(24)28)25-12-17-9-16(25)13-26(17)20-6-5-18(27)10-23-20/h1-6,10,16-17,19,27H,7-9,11-13H2/t16-,17-,19?/m0/s1
InChIKeyODMXPNCORWXOAD-YGYNJSFOSA-N
XLogP1.99
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (CID 129055553) is 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one is O=C1C(N2C[C@@H]3C[C@H]2CN3c2ccc(O)cn2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The InChIKey is ODMXPNCORWXOAD-YGYNJSFOSA-N. The full InChI is InChI=1S/C21H23FN4O2/c22-15-3-1-14(2-4-15)11-24-8-7-19(21(24)28)25-12-17-9-16(25)13-26(17)20-6-5-18(27)10-23-20/h1-6,10,16-17,19,27H,7-9,11-13H2/t16-,17-,19?/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one has a molecular weight of 382.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 129055553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).