(3S)-3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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

C45H46F3N5O5 — CID 155172428

IUPAC(3S)-3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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
SMILESCc1cc([C@@H]2COc3cc(O)ccc3[C@@H]2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N([C@H]5CCC(=O)NC5=O)C6)CC4)CC3)c(F)c2)ccc1F
InChIInChI=1S/C45H46F3N5O5/c1-26-18-28(2-6-35(26)46)34-25-58-41-21-31(54)4-5-32(41)43(34)29-3-7-38(36(47)19-29)51-12-10-27(11-13-51)23-50-14-16-52(17-15-50)40-20-30-24-53(45(57)33(30)22-37(40)48)39-8-9-42(55)49-44(39)56/h2-7,18-22,27,34,39,43,54H,8-17,23-25H2,1H3,(H,49,55,56)/t34-,39-,43-/m0/s1
InChIKeyRUSYSMSGBNQRSY-SDNMAQNWSA-N
MW793.89 g/mol
LogP6.23
Rot. Bonds7

About (3S)-3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 155172428) has the molecular formula C45H46F3N5O5 and a molecular weight of 793.89 g/mol. Its IUPAC name is (3S)-3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 CID155172428
Molecular FormulaC45H46F3N5O5
Molecular Weight793.89 g/mol
Exact Mass793.35
IUPAC Name(3S)-3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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
SMILESCc1cc([C@@H]2COc3cc(O)ccc3[C@@H]2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N([C@H]5CCC(=O)NC5=O)C6)CC4)CC3)c(F)c2)ccc1F
InChIInChI=1S/C45H46F3N5O5/c1-26-18-28(2-6-35(26)46)34-25-58-41-21-31(54)4-5-32(41)43(34)29-3-7-38(36(47)19-29)51-12-10-27(11-13-51)23-50-14-16-52(17-15-50)40-20-30-24-53(45(57)33(30)22-37(40)48)39-8-9-42(55)49-44(39)56/h2-7,18-22,27,34,39,43,54H,8-17,23-25H2,1H3,(H,49,55,56)/t34-,39-,43-/m0/s1
InChIKeyRUSYSMSGBNQRSY-SDNMAQNWSA-N
XLogP6.23
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.89
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 155172428) is (3S)-3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 Cc1cc([C@@H]2COc3cc(O)ccc3[C@@H]2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N([C@H]5CCC(=O)NC5=O)C6)CC4)CC3)c(F)c2)ccc1F.
What is the InChIKey of (3S)-3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 RUSYSMSGBNQRSY-SDNMAQNWSA-N. The full InChI is InChI=1S/C45H46F3N5O5/c1-26-18-28(2-6-35(26)46)34-25-58-41-21-31(54)4-5-32(41)43(34)29-3-7-38(36(47)19-29)51-12-10-27(11-13-51)23-50-14-16-52(17-15-50)40-20-30-24-53(45(57)33(30)22-37(40)48)39-8-9-42(55)49-44(39)56/h2-7,18-22,27,34,39,43,54H,8-17,23-25H2,1H3,(H,49,55,56)/t34-,39-,43-/m0/s1.
What are the key properties of (3S)-3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 793.89 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-fluoro-6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 155172428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).