1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

C39H33F5N2O7 — CID 123290521

IUPAC1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCN(Cc1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)CCCO3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C39H33F5N2O7/c1-46(22-27-10-11-29(40)37(45-27)33(50)15-13-30(47)23-8-16-34-25(19-23)6-4-18-51-34)21-26-5-2-3-7-28(26)32(49)14-12-31(48)24-9-17-35-36(20-24)53-39(43,44)38(41,42)52-35/h2-3,5,7-11,16-17,19-20H,4,6,12-15,18,21-22H2,1H3
InChIKeyPOPXZIAQYZADFQ-UHFFFAOYSA-N
MW736.69 g/mol
LogP7.83
Rot. Bonds14

About 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 123290521) has the molecular formula C39H33F5N2O7 and a molecular weight of 736.69 g/mol. Its IUPAC name is 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID123290521
Molecular FormulaC39H33F5N2O7
Molecular Weight736.69 g/mol
Exact Mass736.22
IUPAC Name1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCN(Cc1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)CCCO3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C39H33F5N2O7/c1-46(22-27-10-11-29(40)37(45-27)33(50)15-13-30(47)23-8-16-34-25(19-23)6-4-18-51-34)21-26-5-2-3-7-28(26)32(49)14-12-31(48)24-9-17-35-36(20-24)53-39(43,44)38(41,42)52-35/h2-3,5,7-11,16-17,19-20H,4,6,12-15,18,21-22H2,1H3
InChIKeyPOPXZIAQYZADFQ-UHFFFAOYSA-N
XLogP7.83
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.69
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]butane-1,4-dione
CID 90354631
3-(2,3-Dihydro-benzo[1,4]dioxine-6-carbonyl)-1-(6-trifluoromethyl-pyridin-2-ylmethyl)-1H-quinolin-4-one
CID 57754574
1-(3-Methylpyridin-2-yl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363853
1-(3-Fluoropyridin-2-yl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363856
1-(3-Hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)pyridin-2-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione
CID 123136179
1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione
CID 123161909
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)pyridin-2-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione
CID 123365369
1-[2-[[[5-Fluoro-6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 123558735
1-[2-[[[5-Fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]pyridin-2-yl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 123582143
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione
CID 123813320
1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoropyridin-3-yl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 144689548
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane
CID 144689561

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 123290521) is 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is CN(Cc1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)CCCO3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is POPXZIAQYZADFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F5N2O7/c1-46(22-27-10-11-29(40)37(45-27)33(50)15-13-30(47)23-8-16-34-25(19-23)6-4-18-51-34)21-26-5-2-3-7-28(26)32(49)14-12-31(48)24-9-17-35-36(20-24)53-39(43,44)38(41,42)52-35/h2-3,5,7-11,16-17,19-20H,4,6,12-15,18,21-22H2,1H3.
What are the key properties of 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 736.69 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 123290521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).