(3S)-3-[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

C45H47F2N5O6 — CID 155172414

IUPAC(3S)-3-[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(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)ccc1F
InChIInChI=1S/C45H47F2N5O6/c1-57-41-22-28(2-8-36(41)46)35-26-58-40-23-32(53)5-7-34(40)43(35)29-3-9-38(37(47)21-29)51-14-12-27(13-15-51)24-49-16-18-50(19-17-49)31-4-6-33-30(20-31)25-52(45(33)56)39-10-11-42(54)48-44(39)55/h2-9,20-23,27,35,39,43,53H,10-19,24-26H2,1H3,(H,48,54,55)/t35?,39-,43?/m0/s1
InChIKeyZFLXWLMFGPWUQU-XLEGHQPDSA-N
MW791.90 g/mol
LogP5.79
Rot. Bonds8

About (3S)-3-[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

(3S)-3-[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 155172414) has the molecular formula C45H47F2N5O6 and a molecular weight of 791.90 g/mol. Its IUPAC name is (3S)-3-[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 Name(3S)-3-[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 CID155172414
Molecular FormulaC45H47F2N5O6
Molecular Weight791.90 g/mol
Exact Mass791.35
IUPAC Name(3S)-3-[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(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)ccc1F
InChIInChI=1S/C45H47F2N5O6/c1-57-41-22-28(2-8-36(41)46)35-26-58-40-23-32(53)5-7-34(40)43(35)29-3-9-38(37(47)21-29)51-14-12-27(13-15-51)24-49-16-18-50(19-17-49)31-4-6-33-30(20-31)25-52(45(33)56)39-10-11-42(54)48-44(39)55/h2-9,20-23,27,35,39,43,53H,10-19,24-26H2,1H3,(H,48,54,55)/t35?,39-,43?/m0/s1
InChIKeyZFLXWLMFGPWUQU-XLEGHQPDSA-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 (3S)-3-[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 (3S)-3-[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 (3S)-3-[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 155172414) is (3S)-3-[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 (3S)-3-[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 (3S)-3-[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(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)ccc1F.
What is the InChIKey of (3S)-3-[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 ZFLXWLMFGPWUQU-XLEGHQPDSA-N. The full InChI is InChI=1S/C45H47F2N5O6/c1-57-41-22-28(2-8-36(41)46)35-26-58-40-23-32(53)5-7-34(40)43(35)29-3-9-38(37(47)21-29)51-14-12-27(13-15-51)24-49-16-18-50(19-17-49)31-4-6-33-30(20-31)25-52(45(33)56)39-10-11-42(54)48-44(39)55/h2-9,20-23,27,35,39,43,53H,10-19,24-26H2,1H3,(H,48,54,55)/t35?,39-,43?/m0/s1.
What are the key properties of (3S)-3-[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?
(3S)-3-[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 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 (3S)-3-[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 155172414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).