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

C24H24F2N4O2 — CID 154677015

IUPAC6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESCO[C@@H]1/C(=C\c2cnc(-c3cc4ccncc4cc3O)cn2)C[C@@]2(C)N[C@]1(C)CC2(F)F
InChIInChI=1S/C24H24F2N4O2/c1-22-13-24(25,26)23(2,30-22)9-15(21(22)32-3)6-17-11-29-19(12-28-17)18-7-14-4-5-27-10-16(14)8-20(18)31/h4-8,10-12,21,30-31H,9,13H2,1-3H3/b15-6-/t21-,22-,23-/m1/s1
InChIKeyVPIAVBDTWDNENH-NRVLIJEOSA-N
MW438.48 g/mol
LogP4.35
Rot. Bonds3

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

6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677015) has the molecular formula C24H24F2N4O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is 6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677015
Molecular FormulaC24H24F2N4O2
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESCO[C@@H]1/C(=C\c2cnc(-c3cc4ccncc4cc3O)cn2)C[C@@]2(C)N[C@]1(C)CC2(F)F
InChIInChI=1S/C24H24F2N4O2/c1-22-13-24(25,26)23(2,30-22)9-15(21(22)32-3)6-17-11-29-19(12-28-17)18-7-14-4-5-27-10-16(14)8-20(18)31/h4-8,10-12,21,30-31H,9,13H2,1-3H3/b15-6-/t21-,22-,23-/m1/s1
InChIKeyVPIAVBDTWDNENH-NRVLIJEOSA-N
XLogP4.35
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol (CID 154677015) is 6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol is CO[C@@H]1/C(=C\c2cnc(-c3cc4ccncc4cc3O)cn2)C[C@@]2(C)N[C@]1(C)CC2(F)F.
What is the InChIKey of 6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is VPIAVBDTWDNENH-NRVLIJEOSA-N. The full InChI is InChI=1S/C24H24F2N4O2/c1-22-13-24(25,26)23(2,30-22)9-15(21(22)32-3)6-17-11-29-19(12-28-17)18-7-14-4-5-27-10-16(14)8-20(18)31/h4-8,10-12,21,30-31H,9,13H2,1-3H3/b15-6-/t21-,22-,23-/m1/s1.
What are the key properties of 6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 438.48 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).