3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C15H15FN6O — CID 136596991

IUPAC3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc3cccc(F)c3c(N[C@H]3CCNC3)n2)[nH]1
InChIInChI=1S/C15H15FN6O/c16-10-3-1-2-8-6-11(13-20-15(23)22-21-13)19-14(12(8)10)18-9-4-5-17-7-9/h1-3,6,9,17H,4-5,7H2,(H,18,19)(H2,20,21,22,23)/t9-/m0/s1
InChIKeyPJOGOCVKXABWGE-VIFPVBQESA-N
MW314.32 g/mol
LogP1.23
Rot. Bonds3

About 3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136596991) has the molecular formula C15H15FN6O and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136596991
Molecular FormulaC15H15FN6O
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC Name3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc3cccc(F)c3c(N[C@H]3CCNC3)n2)[nH]1
InChIInChI=1S/C15H15FN6O/c16-10-3-1-2-8-6-11(13-20-15(23)22-21-13)19-14(12(8)10)18-9-4-5-17-7-9/h1-3,6,9,17H,4-5,7H2,(H,18,19)(H2,20,21,22,23)/t9-/m0/s1
InChIKeyPJOGOCVKXABWGE-VIFPVBQESA-N
XLogP1.23
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(Ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 166625884
3-[1-(Propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 166631100
3-Isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 151155000
US9801872, Example 23
CID 139208712
US9801872, Example 25
CID 139208714
US9801872, Example 4
CID 139208694
US9801872, Example 6
CID 139208696
US9801872, Example 8
CID 139208698
US9801872, Example 10
CID 139208700
US9801872, Example 11
CID 139208701
US9801872, Example 15
CID 139208705
US9801872, Example 34
CID 139208723

Frequently Asked Questions

What is the IUPAC name of 3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136596991) is 3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(-c2cc3cccc(F)c3c(N[C@H]3CCNC3)n2)[nH]1.
What is the InChIKey of 3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PJOGOCVKXABWGE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15FN6O/c16-10-3-1-2-8-6-11(13-20-15(23)22-21-13)19-14(12(8)10)18-9-4-5-17-7-9/h1-3,6,9,17H,4-5,7H2,(H,18,19)(H2,20,21,22,23)/t9-/m0/s1.
What are the key properties of 3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 314.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-fluoro-1-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136596991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).