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

C39H33F5N2O7 — CID 144689548

IUPAC1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-3-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCN(Cc1cnc(C(=O)CCC(=O)c2ccc3c(c2)CCCO3)c(F)c1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C39H33F5N2O7/c1-46(21-23-17-29(40)37(45-20-23)33(50)13-11-30(47)24-8-14-34-26(18-24)6-4-16-51-34)22-27-5-2-3-7-28(27)32(49)12-10-31(48)25-9-15-35-36(19-25)53-39(43,44)38(41,42)52-35/h2-3,5,7-9,14-15,17-20H,4,6,10-13,16,21-22H2,1H3
InChIKeyASYSQMSMHYQJPM-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-3-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-3-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 144689548) 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-3-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-3-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID144689548
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-3-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCN(Cc1cnc(C(=O)CCC(=O)c2ccc3c(c2)CCCO3)c(F)c1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C39H33F5N2O7/c1-46(21-23-17-29(40)37(45-20-23)33(50)13-11-30(47)24-8-14-34-26(18-24)6-4-16-51-34)22-27-5-2-3-7-28(27)32(49)12-10-31(48)25-9-15-35-36(19-25)53-39(43,44)38(41,42)52-35/h2-3,5,7-9,14-15,17-20H,4,6,10-13,16,21-22H2,1H3
InChIKeyASYSQMSMHYQJPM-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-3-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-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
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1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
CID 90354402
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]butane-1,4-dione
CID 90354631
14,15-Dimethoxy-5-phenylmethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
CID 168289826
Wnt pathway activator 2
CID 56833973
5-[[3-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde
CID 164626195
1-[5-(2,6-Difluorobenzyl)-2,3-dimethoxyphenyl]-3-(4-methylpyridin-2-yl)propane-1,3-dione
CID 9910278
Methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate
CID 21034944
Methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate
CID 21034951
2-[1-(2-Fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid
CID 22048299
[4-(Aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 22048307
(2-Fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone
CID 22048318

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-3-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-3-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 144689548) is 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-3-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-3-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-3-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is CN(Cc1cnc(C(=O)CCC(=O)c2ccc3c(c2)CCCO3)c(F)c1)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-3-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is ASYSQMSMHYQJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F5N2O7/c1-46(21-23-17-29(40)37(45-20-23)33(50)13-11-30(47)24-8-14-34-26(18-24)6-4-16-51-34)22-27-5-2-3-7-28(27)32(49)12-10-31(48)25-9-15-35-36(19-25)53-39(43,44)38(41,42)52-35/h2-3,5,7-9,14-15,17-20H,4,6,10-13,16,21-22H2,1H3.
What are the key properties of 1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-3-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-3-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-3-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 144689548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).