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

C20H20ClFN4O2 — CID 129055548

IUPAC(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-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(O)cn2)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H20ClFN4O2/c21-16-3-1-12(8-17(16)22)24-6-5-18(20(24)28)25-10-14-7-13(25)11-26(14)19-4-2-15(27)9-23-19/h1-4,8-9,13-14,18,27H,5-7,10-11H2/t13-,14-,18+/m0/s1
InChIKeyDEQVETLSYJSSNA-SUNYJGFJSA-N
MW402.86 g/mol
LogP2.65
Rot. Bonds3

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

(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (PubChem CID 129055548) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
PubChem CID129055548
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-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(O)cn2)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H20ClFN4O2/c21-16-3-1-12(8-17(16)22)24-6-5-18(20(24)28)25-10-14-7-13(25)11-26(14)19-4-2-15(27)9-23-19/h1-4,8-9,13-14,18,27H,5-7,10-11H2/t13-,14-,18+/m0/s1
InChIKeyDEQVETLSYJSSNA-SUNYJGFJSA-N
XLogP2.65
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-(4-chloro-3-fluorophenyl)-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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Related Compounds

US11135207, Example 52
CID 135126579
1-(3-Fluoro-4-methylphenyl)-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
CID 129030911
1-(4-Chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 129030926
1-[(4-Fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
CID 129030930
4-[(3R)-1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-hydroxy-2-pyridinyl)piperazin-2-one
CID 129030935
1-[(3-Fluoro-4-methylphenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
CID 129031023
1-(4-Chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
CID 129031025
(3R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
CID 129031032
1-[(4-Chloro-3-fluorophenyl)methyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
CID 129031034
1-[3-Chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxypyridin-2-yl)piperazin-1-yl]pyrrolidin-2-one
CID 129031047
(3R)-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 129055547
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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (CID 129055548) is (3R)-1-(4-chloro-3-fluorophenyl)-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 (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-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(O)cn2)CCN1c1ccc(Cl)c(F)c1.
What is the InChIKey of (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The InChIKey is DEQVETLSYJSSNA-SUNYJGFJSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c21-16-3-1-12(8-17(16)22)24-6-5-18(20(24)28)25-10-14-7-13(25)11-26(14)19-4-2-15(27)9-23-19/h1-4,8-9,13-14,18,27H,5-7,10-11H2/t13-,14-,18+/m0/s1.
What are the key properties of (3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
(3R)-1-(4-chloro-3-fluorophenyl)-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 402.86 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chloro-3-fluorophenyl)-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 129055548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).