6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol

C21H19F2N5O2 — CID 163659289

IUPAC6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
SMILESCO[C@@H]1/C(=C\c2ncc(-c3cc4ccncc4cc3O)nn2)C[C@H]2NC1CC2(F)F
InChIInChI=1S/C21H19F2N5O2/c1-30-20-12(6-18-21(22,23)8-15(20)26-18)7-19-25-10-16(27-28-19)14-4-11-2-3-24-9-13(11)5-17(14)29/h2-5,7,9-10,15,18,20,26,29H,6,8H2,1H3/b12-7-/t15?,18-,20-/m1/s1
InChIKeyISZJJYCTDIAYBY-HNLHDBDPSA-N
MW411.41 g/mol
LogP2.96
Rot. Bonds3

About 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol

6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol (PubChem CID 163659289) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
PubChem CID163659289
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
SMILESCO[C@@H]1/C(=C\c2ncc(-c3cc4ccncc4cc3O)nn2)C[C@H]2NC1CC2(F)F
InChIInChI=1S/C21H19F2N5O2/c1-30-20-12(6-18-21(22,23)8-15(20)26-18)7-19-25-10-16(27-28-19)14-4-11-2-3-24-9-13(11)5-17(14)29/h2-5,7,9-10,15,18,20,26,29H,6,8H2,1H3/b12-7-/t15?,18-,20-/m1/s1
InChIKeyISZJJYCTDIAYBY-HNLHDBDPSA-N
XLogP2.96
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The IUPAC name of 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol (CID 163659289) is 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol is CO[C@@H]1/C(=C\c2ncc(-c3cc4ccncc4cc3O)nn2)C[C@H]2NC1CC2(F)F.
What is the InChIKey of 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The InChIKey is ISZJJYCTDIAYBY-HNLHDBDPSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-30-20-12(6-18-21(22,23)8-15(20)26-18)7-19-25-10-16(27-28-19)14-4-11-2-3-24-9-13(11)5-17(14)29/h2-5,7,9-10,15,18,20,26,29H,6,8H2,1H3/b12-7-/t15?,18-,20-/m1/s1.
What are the key properties of 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol has a molecular weight of 411.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(Z)-[(2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol is sourced from PubChem (CID 163659289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).