(3S)-3-[5-fluoro-6-[4-[[1-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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

About (3S)-3-[5-fluoro-6-[4-[[1-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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 155625227) has the molecular formula C45H48FN5O5 and a molecular weight of 757.91 g/mol. Its IUPAC name is (3S)-3-[5-fluoro-6-[4-[[1-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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	155625227
Molecular Formula	C45H48FN5O5
Molecular Weight	757.91 g/mol
Exact Mass	757.36
IUPAC Name	(3S)-3-[5-fluoro-6-[4-[[1-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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
SMILES	Cc1cccc(C2COc3cc(O)ccc3[C@H]2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N([C@H]5CCC(=O)NC5=O)C6)CC4)CC3)cc2)c1
InChI	InChI=1S/C45H48FN5O5/c1-28-3-2-4-31(21-28)37-27-56-41-23-34(52)9-10-35(41)43(37)30-5-7-33(8-6-30)49-15-13-29(14-16-49)25-48-17-19-50(20-18-48)40-22-32-26-51(45(55)36(32)24-38(40)46)39-11-12-42(53)47-44(39)54/h2-10,21-24,29,37,39,43,52H,11-20,25-27H2,1H3,(H,47,53,54)/t37?,39-,43+/m0/s1
InChIKey	TUKCSTIJAKAKTD-WWGSOYAISA-N
XLogP	5.95
TPSA	105.66 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.91
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-fluoro-6-[4-[[1-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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 155625227) is (3S)-3-[5-fluoro-6-[4-[[1-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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 Cc1cccc(C2COc3cc(O)ccc3[C@H]2c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N([C@H]5CCC(=O)NC5=O)C6)CC4)CC3)cc2)c1.

What is the InChIKey of (3S)-3-[5-fluoro-6-[4-[[1-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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 TUKCSTIJAKAKTD-WWGSOYAISA-N. The full InChI is InChI=1S/C45H48FN5O5/c1-28-3-2-4-31(21-28)37-27-56-41-23-34(52)9-10-35(41)43(37)30-5-7-33(8-6-30)49-15-13-29(14-16-49)25-48-17-19-50(20-18-48)40-22-32-26-51(45(55)36(32)24-38(40)46)39-11-12-42(53)47-44(39)54/h2-10,21-24,29,37,39,43,52H,11-20,25-27H2,1H3,(H,47,53,54)/t37?,39-,43+/m0/s1.

What are the key properties of (3S)-3-[5-fluoro-6-[4-[[1-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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 757.91 g/mol, XLogP of 5.95, 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-[4-[(4R)-7-hydroxy-3-(3-methylphenyl)-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 155625227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).