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

C28H29FN4O2 — CID 129055765

IUPAC(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
SMILESO=C1[C@H](N2C[C@@H]3C[C@H]2CN3c2ccc(OCc3ccccc3)cn2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C28H29FN4O2/c29-22-8-6-20(7-9-22)16-31-13-12-26(28(31)34)32-17-24-14-23(32)18-33(24)27-11-10-25(15-30-27)35-19-21-4-2-1-3-5-21/h1-11,15,23-24,26H,12-14,16-19H2/t23-,24-,26+/m0/s1
InChIKeyCKUVKADLQDHOFU-KYPHJKQUSA-N
MW472.56 g/mol
LogP3.86
Rot. Bonds7

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

(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (PubChem CID 129055765) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is (3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
PubChem CID129055765
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
SMILESO=C1[C@H](N2C[C@@H]3C[C@H]2CN3c2ccc(OCc3ccccc3)cn2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C28H29FN4O2/c29-22-8-6-20(7-9-22)16-31-13-12-26(28(31)34)32-17-24-14-23(32)18-33(24)27-11-10-25(15-30-27)35-19-21-4-2-1-3-5-21/h1-11,15,23-24,26H,12-14,16-19H2/t23-,24-,26+/m0/s1
InChIKeyCKUVKADLQDHOFU-KYPHJKQUSA-N
XLogP3.86
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-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 (3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (CID 129055765) is (3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one is O=C1[C@H](N2C[C@@H]3C[C@H]2CN3c2ccc(OCc3ccccc3)cn2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The InChIKey is CKUVKADLQDHOFU-KYPHJKQUSA-N. The full InChI is InChI=1S/C28H29FN4O2/c29-22-8-6-20(7-9-22)16-31-13-12-26(28(31)34)32-17-24-14-23(32)18-33(24)27-11-10-25(15-30-27)35-19-21-4-2-1-3-5-21/h1-11,15,23-24,26H,12-14,16-19H2/t23-,24-,26+/m0/s1.
What are the key properties of (3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one has a molecular weight of 472.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 129055765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).