3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H46F3N5O6 — CID 155172427

IUPAC3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(C2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)c(F)c2)ccc1F
InChIInChI=1S/C45H46F3N5O6/c1-58-41-20-27(2-6-34(41)46)33-25-59-40-21-30(54)4-5-31(40)43(33)28-3-7-37(35(47)18-28)51-12-10-26(11-13-51)23-50-14-16-52(17-15-50)39-19-29-24-53(45(57)32(29)22-36(39)48)38-8-9-42(55)49-44(38)56/h2-7,18-22,26,33,38,43,54H,8-17,23-25H2,1H3,(H,49,55,56)
InChIKeyJTOBACVIYLNHFO-UHFFFAOYSA-N
MW809.89 g/mol
LogP5.93
Rot. Bonds8

About 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155172427) has the molecular formula C45H46F3N5O6 and a molecular weight of 809.89 g/mol. Its IUPAC name is 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155172427
Molecular FormulaC45H46F3N5O6
Molecular Weight809.89 g/mol
Exact Mass809.34
IUPAC Name3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(C2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)c(F)c2)ccc1F
InChIInChI=1S/C45H46F3N5O6/c1-58-41-20-27(2-6-34(41)46)33-25-59-40-21-30(54)4-5-31(40)43(33)28-3-7-37(35(47)18-28)51-12-10-26(11-13-51)23-50-14-16-52(17-15-50)39-19-29-24-53(45(57)32(29)22-36(39)48)38-8-9-42(55)49-44(38)56/h2-7,18-22,26,33,38,43,54H,8-17,23-25H2,1H3,(H,49,55,56)
InChIKeyJTOBACVIYLNHFO-UHFFFAOYSA-N
XLogP5.93
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.89
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155172427) is 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(C2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)c(F)c2)ccc1F.
What is the InChIKey of 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JTOBACVIYLNHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F3N5O6/c1-58-41-20-27(2-6-34(41)46)33-25-59-40-21-30(54)4-5-31(40)43(33)28-3-7-37(35(47)18-28)51-12-10-26(11-13-51)23-50-14-16-52(17-15-50)39-19-29-24-53(45(57)32(29)22-36(39)48)38-8-9-42(55)49-44(38)56/h2-7,18-22,26,33,38,43,54H,8-17,23-25H2,1H3,(H,49,55,56).
What are the key properties of 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 809.89 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155172427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).