3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-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

C45H47F2N5O6 — CID 155172415

IUPAC3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-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
SMILESCOc1cccc(C2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)c(F)c2)c1
InChIInChI=1S/C45H47F2N5O6/c1-57-32-4-2-3-28(19-32)35-26-58-41-22-31(53)6-7-33(41)43(35)29-5-8-38(36(46)20-29)50-13-11-27(12-14-50)24-49-15-17-51(18-16-49)40-21-30-25-52(45(56)34(30)23-37(40)47)39-9-10-42(54)48-44(39)55/h2-8,19-23,27,35,39,43,53H,9-18,24-26H2,1H3,(H,48,54,55)
InChIKeyMZYTZLGEMPYDSV-UHFFFAOYSA-N
MW791.90 g/mol
LogP5.79
Rot. Bonds8

About 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-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-[7-hydroxy-3-(3-methoxyphenyl)-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 155172415) has the molecular formula C45H47F2N5O6 and a molecular weight of 791.90 g/mol. Its IUPAC name is 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-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-[7-hydroxy-3-(3-methoxyphenyl)-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 CID155172415
Molecular FormulaC45H47F2N5O6
Molecular Weight791.90 g/mol
Exact Mass791.35
IUPAC Name3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-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
SMILESCOc1cccc(C2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)c(F)c2)c1
InChIInChI=1S/C45H47F2N5O6/c1-57-32-4-2-3-28(19-32)35-26-58-41-22-31(53)6-7-33(41)43(35)29-5-8-38(36(46)20-29)50-13-11-27(12-14-50)24-49-15-17-51(18-16-49)40-21-30-25-52(45(56)34(30)23-37(40)47)39-9-10-42(54)48-44(39)55/h2-8,19-23,27,35,39,43,53H,9-18,24-26H2,1H3,(H,48,54,55)
InChIKeyMZYTZLGEMPYDSV-UHFFFAOYSA-N
XLogP5.79
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.90
LogP ≤ 55.79
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-[7-hydroxy-3-(3-methoxyphenyl)-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-[7-hydroxy-3-(3-methoxyphenyl)-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-[7-hydroxy-3-(3-methoxyphenyl)-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 155172415) is 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-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-[7-hydroxy-3-(3-methoxyphenyl)-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-[7-hydroxy-3-(3-methoxyphenyl)-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 COc1cccc(C2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)c(F)c2)c1.
What is the InChIKey of 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-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 MZYTZLGEMPYDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F2N5O6/c1-57-32-4-2-3-28(19-32)35-26-58-41-22-31(53)6-7-33(41)43(35)29-5-8-38(36(46)20-29)50-13-11-27(12-14-50)24-49-15-17-51(18-16-49)40-21-30-25-52(45(56)34(30)23-37(40)47)39-9-10-42(54)48-44(39)55/h2-8,19-23,27,35,39,43,53H,9-18,24-26H2,1H3,(H,48,54,55).
What are the key properties of 3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-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-[7-hydroxy-3-(3-methoxyphenyl)-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 791.90 g/mol, XLogP of 5.79, 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-[7-hydroxy-3-(3-methoxyphenyl)-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 155172415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).