8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one

C37H44F2N11O3+ — CID 91127855

IUPAC8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one
SMILESC[N+]1(C)CCC2=CC=CC(Nc3cc(Nc4cnn(C5CCOCC5)c4)ncc3F)(Nc3cc(Nc4cnn(C5CCOCC5)c4)ncc3F)C2C1=O
InChIInChI=1S/C37H44F2N11O3/c1-50(2)11-5-24-4-3-10-37(35(24)36(50)51,46-31-16-33(40-20-29(31)38)44-25-18-42-48(22-25)27-6-12-52-13-7-27)47-32-17-34(41-21-30(32)39)45-26-19-43-49(23-26)28-8-14-53-15-9-28/h3-4,10,16-23,27-28,35H,5-9,11-15H2,1-2H3,(H2,40,44,46)(H2,41,45,47)/q+1
InChIKeyYMUGNJHUADRDNZ-UHFFFAOYSA-N
MW728.83 g/mol
LogP5.68
Rot. Bonds10

About 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one

8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one (PubChem CID 91127855) has the molecular formula C37H44F2N11O3+ and a molecular weight of 728.83 g/mol. Its IUPAC name is 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one.

Molecular Properties

Compound Name8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one
PubChem CID91127855
Molecular FormulaC37H44F2N11O3+
Molecular Weight728.83 g/mol
Exact Mass728.36
IUPAC Name8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one
SMILESC[N+]1(C)CCC2=CC=CC(Nc3cc(Nc4cnn(C5CCOCC5)c4)ncc3F)(Nc3cc(Nc4cnn(C5CCOCC5)c4)ncc3F)C2C1=O
InChIInChI=1S/C37H44F2N11O3/c1-50(2)11-5-24-4-3-10-37(35(24)36(50)51,46-31-16-33(40-20-29(31)38)44-25-18-42-48(22-25)27-6-12-52-13-7-27)47-32-17-34(41-21-30(32)39)45-26-19-43-49(23-26)28-8-14-53-15-9-28/h3-4,10,16-23,27-28,35H,5-9,11-15H2,1-2H3,(H2,40,44,46)(H2,41,45,47)/q+1
InChIKeyYMUGNJHUADRDNZ-UHFFFAOYSA-N
XLogP5.68
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.83
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one?
The IUPAC name of 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one (CID 91127855) is 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one.
What is the SMILES notation for 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one?
The canonical SMILES for 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one is C[N+]1(C)CCC2=CC=CC(Nc3cc(Nc4cnn(C5CCOCC5)c4)ncc3F)(Nc3cc(Nc4cnn(C5CCOCC5)c4)ncc3F)C2C1=O.
What is the InChIKey of 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one?
The InChIKey is YMUGNJHUADRDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N11O3/c1-50(2)11-5-24-4-3-10-37(35(24)36(50)51,46-31-16-33(40-20-29(31)38)44-25-18-42-48(22-25)27-6-12-52-13-7-27)47-32-17-34(41-21-30(32)39)45-26-19-43-49(23-26)28-8-14-53-15-9-28/h3-4,10,16-23,27-28,35H,5-9,11-15H2,1-2H3,(H2,40,44,46)(H2,41,45,47)/q+1.
What are the key properties of 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one?
8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one has a molecular weight of 728.83 g/mol, XLogP of 5.68, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one is sourced from PubChem (CID 91127855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).