6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol

C20H18F2N4O2 — CID 167305999

IUPAC6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1CC(F)(F)C[C@@H]1OC
InChIInChI=1S/C20H18F2N4O2/c1-11(15-7-20(21,22)8-18(15)28-2)16-10-24-19(26-25-16)14-5-12-3-4-23-9-13(12)6-17(14)27/h3-6,9-10,15,18,27H,1,7-8H2,2H3/t15-,18+/m1/s1
InChIKeyBXUOPMDBAADHBL-QAPCUYQASA-N
MW384.39 g/mol
LogP3.87
Rot. Bonds4

About 6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol

6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol (PubChem CID 167305999) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
PubChem CID167305999
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1CC(F)(F)C[C@@H]1OC
InChIInChI=1S/C20H18F2N4O2/c1-11(15-7-20(21,22)8-18(15)28-2)16-10-24-19(26-25-16)14-5-12-3-4-23-9-13(12)6-17(14)27/h3-6,9-10,15,18,27H,1,7-8H2,2H3/t15-,18+/m1/s1
InChIKeyBXUOPMDBAADHBL-QAPCUYQASA-N
XLogP3.87
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol (CID 167305999) is 6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol is C=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1CC(F)(F)C[C@@H]1OC.
What is the InChIKey of 6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The InChIKey is BXUOPMDBAADHBL-QAPCUYQASA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-11(15-7-20(21,22)8-18(15)28-2)16-10-24-19(26-25-16)14-5-12-3-4-23-9-13(12)6-17(14)27/h3-6,9-10,15,18,27H,1,7-8H2,2H3/t15-,18+/m1/s1.
What are the key properties of 6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol has a molecular weight of 384.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 167305999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).