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

C38H35FN2O10 — CID 123558735

About 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

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 (PubChem CID 123558735) has the molecular formula C38H35FN2O10 and a molecular weight of 698.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123558735
• Molecular Formula: C38H35FN2O10
• Molecular Weight: 698.70 g/mol
• Exact Mass: 698.23
• IUPAC Name: 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
• SMILES: CN(Cc1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)OCC(O)O3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2
• InChI: InChI=1S/C38H35FN2O10/c1-41(18-24-4-2-3-5-26(24)30(44)12-10-28(42)23-6-14-32-35(17-23)51-37(47)20-48-32)19-25-8-9-27(39)38(40-25)31(45)13-11-29(43)22-7-15-33-34(16-22)49-21-36(46)50-33/h2-9,14-17,36-37,46-47H,10-13,18-21H2,1H3
• InChIKey: VLTCMOXBOBDJFU-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 161.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.70
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(Cc1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)OCC(O)O3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.

What is the InChIKey of 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?

The InChIKey is VLTCMOXBOBDJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN2O10/c1-41(18-24-4-2-3-5-26(24)30(44)12-10-28(42)23-6-14-32-35(17-23)51-37(47)20-48-32)19-25-8-9-27(39)38(40-25)31(45)13-11-29(43)22-7-15-33-34(16-22)49-21-36(46)50-33/h2-9,14-17,36-37,46-47H,10-13,18-21H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 698.70 g/mol, XLogP of 4.72, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123558735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).