(3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one

C21H17FN2O — CID 70925642

IUPAC(3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one
SMILESCN1C(=O)[C@H](c2ccc(C#Cc3cccc(F)c3)cn2)[C@H]2CCC=C21
InChIInChI=1S/C21H17FN2O/c1-24-19-7-3-6-17(19)20(21(24)25)18-11-10-15(13-23-18)9-8-14-4-2-5-16(22)12-14/h2,4-5,7,10-13,17,20H,3,6H2,1H3/t17-,20-/m0/s1
InChIKeyOKJBGRMBORAVRU-PXNSSMCTSA-N
MW332.38 g/mol
LogP3.47
Rot. Bonds1

About (3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one

(3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one (PubChem CID 70925642) has the molecular formula C21H17FN2O and a molecular weight of 332.38 g/mol. Its IUPAC name is (3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one
PubChem CID70925642
Molecular FormulaC21H17FN2O
Molecular Weight332.38 g/mol
Exact Mass332.13
IUPAC Name(3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one
SMILESCN1C(=O)[C@H](c2ccc(C#Cc3cccc(F)c3)cn2)[C@H]2CCC=C21
InChIInChI=1S/C21H17FN2O/c1-24-19-7-3-6-17(19)20(21(24)25)18-11-10-15(13-23-18)9-8-14-4-2-5-16(22)12-14/h2,4-5,7,10-13,17,20H,3,6H2,1H3/t17-,20-/m0/s1
InChIKeyOKJBGRMBORAVRU-PXNSSMCTSA-N
XLogP3.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one?
The IUPAC name of (3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one (CID 70925642) is (3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one.
What is the SMILES notation for (3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one?
The canonical SMILES for (3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one is CN1C(=O)[C@H](c2ccc(C#Cc3cccc(F)c3)cn2)[C@H]2CCC=C21.
What is the InChIKey of (3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one?
The InChIKey is OKJBGRMBORAVRU-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H17FN2O/c1-24-19-7-3-6-17(19)20(21(24)25)18-11-10-15(13-23-18)9-8-14-4-2-5-16(22)12-14/h2,4-5,7,10-13,17,20H,3,6H2,1H3/t17-,20-/m0/s1.
What are the key properties of (3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one?
(3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one has a molecular weight of 332.38 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one is sourced from PubChem (CID 70925642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).