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

C38H35FN2O6S — CID 144689532

IUPAC1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione
SMILESCN(Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2)c1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)n1
InChIInChI=1S/C38H35FN2O6S/c1-41(23-27-5-2-3-7-28(27)32(44)13-11-30(42)24-8-15-34-26(21-24)6-4-18-46-34)37-17-10-29(39)38(40-37)33(45)14-12-31(43)25-9-16-35-36(22-25)48-20-19-47-35/h2-3,5,7-10,15-17,21-22H,4,6,11-14,18-20,23H2,1H3
InChIKeyYTLOEVDZPQETFZ-UHFFFAOYSA-N
MW666.77 g/mol
LogP7.36
Rot. Bonds13

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

1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione (PubChem CID 144689532) has the molecular formula C38H35FN2O6S and a molecular weight of 666.77 g/mol. Its IUPAC name is 1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione
PubChem CID144689532
Molecular FormulaC38H35FN2O6S
Molecular Weight666.77 g/mol
Exact Mass666.22
IUPAC Name1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione
SMILESCN(Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2)c1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)n1
InChIInChI=1S/C38H35FN2O6S/c1-41(23-27-5-2-3-7-28(27)32(44)13-11-30(42)24-8-15-34-26(21-24)6-4-18-46-34)37-17-10-29(39)38(40-37)33(45)14-12-31(43)25-9-16-35-36(22-25)48-20-19-47-35/h2-3,5,7-10,15-17,21-22H,4,6,11-14,18-20,23H2,1H3
InChIKeyYTLOEVDZPQETFZ-UHFFFAOYSA-N
XLogP7.36
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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-[[[6-[4-(1-Benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
CID 123208206
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane
CID 144689408

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione?
The IUPAC name of 1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione (CID 144689532) is 1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione is CN(Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2)c1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)n1.
What is the InChIKey of 1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione?
The InChIKey is YTLOEVDZPQETFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN2O6S/c1-41(23-27-5-2-3-7-28(27)32(44)13-11-30(42)24-8-15-34-26(21-24)6-4-18-46-34)37-17-10-29(39)38(40-37)33(45)14-12-31(43)25-9-16-35-36(22-25)48-20-19-47-35/h2-3,5,7-10,15-17,21-22H,4,6,11-14,18-20,23H2,1H3.
What are the key properties of 1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione?
1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione has a molecular weight of 666.77 g/mol, XLogP of 7.36, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione is sourced from PubChem (CID 144689532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).