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

C45H45FN4O6 — CID 155196672

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

3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155196672) has the molecular formula C45H45FN4O6 and a molecular weight of 756.87 g/mol. Its IUPAC name is 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155196672
• Molecular Formula: C45H45FN4O6
• Molecular Weight: 756.87 g/mol
• Exact Mass: 756.33
• IUPAC Name: 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cccc(C2COc3cc(O)ccc3[C@H]2c2ccc(N3CCC(CN(C)CC#Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c(F)c2)c1
• InChI: InChI=1S/C45H45FN4O6/c1-48(18-4-5-28-8-11-35-32(21-28)26-50(45(35)54)40-14-15-42(52)47-44(40)53)25-29-16-19-49(20-17-29)39-13-9-31(23-38(39)46)43-36-12-10-33(51)24-41(36)56-27-37(43)30-6-3-7-34(22-30)55-2/h3,6-13,21-24,29,37,40,43,51H,14-20,25-27H2,1-2H3,(H,47,52,53)/t37?,40?,43-/m1/s1
• InChIKey: BJWNTDXODYFTSK-VEFZPCNHSA-N
• XLogP: 5.81
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.87
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155196672) is 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cccc(C2COc3cc(O)ccc3[C@H]2c2ccc(N3CCC(CN(C)CC#Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c(F)c2)c1.

What is the InChIKey of 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BJWNTDXODYFTSK-VEFZPCNHSA-N. The full InChI is InChI=1S/C45H45FN4O6/c1-48(18-4-5-28-8-11-35-32(21-28)26-50(45(35)54)40-14-15-42(52)47-44(40)53)25-29-16-19-49(20-17-29)39-13-9-31(23-38(39)46)43-36-12-10-33(51)24-41(36)56-27-37(43)30-6-3-7-34(22-30)55-2/h3,6-13,21-24,29,37,40,43,51H,14-20,25-27H2,1-2H3,(H,47,52,53)/t37?,40?,43-/m1/s1.

What are the key properties of 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 756.87 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl-methylamino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155196672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).