5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one

C18H19FN6O2 — CID 139208712

IUPAC5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
SMILESC=CC(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3cccc(F)c23)C1
InChIInChI=1S/C18H19FN6O2/c1-2-14(26)25-7-6-11(9-25)20-17-15-10(4-3-5-12(15)19)8-13(21-17)16-22-18(27)24-23-16/h2-5,8,11,16,23H,1,6-7,9H2,(H,20,21)(H2,22,24,27)/t11-,16?/m0/s1
InChIKeyUMXKAMXGCAUISS-CHPOKUKFSA-N
MW370.39 g/mol
LogP1.39
Rot. Bonds4

About 5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one

5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one (PubChem CID 139208712) has the molecular formula C18H19FN6O2 and a molecular weight of 370.39 g/mol. Its IUPAC name is 5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
PubChem CID139208712
Molecular FormulaC18H19FN6O2
Molecular Weight370.39 g/mol
Exact Mass370.16
IUPAC Name5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
SMILESC=CC(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3cccc(F)c23)C1
InChIInChI=1S/C18H19FN6O2/c1-2-14(26)25-7-6-11(9-25)20-17-15-10(4-3-5-12(15)19)8-13(21-17)16-22-18(27)24-23-16/h2-5,8,11,16,23H,1,6-7,9H2,(H,20,21)(H2,22,24,27)/t11-,16?/m0/s1
InChIKeyUMXKAMXGCAUISS-CHPOKUKFSA-N
XLogP1.39
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one (CID 139208712) is 5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one is C=CC(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3cccc(F)c23)C1.
What is the InChIKey of 5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The InChIKey is UMXKAMXGCAUISS-CHPOKUKFSA-N. The full InChI is InChI=1S/C18H19FN6O2/c1-2-14(26)25-7-6-11(9-25)20-17-15-10(4-3-5-12(15)19)8-13(21-17)16-22-18(27)24-23-16/h2-5,8,11,16,23H,1,6-7,9H2,(H,20,21)(H2,22,24,27)/t11-,16?/m0/s1.
What are the key properties of 5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one has a molecular weight of 370.39 g/mol, XLogP of 1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 139208712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).