(3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H47FN6O4 — CID 170450396

IUPAC(3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(F)nc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C45H47FN6O4/c46-41-14-6-32(26-47-41)37-3-1-2-31-25-36(53)10-12-38(31)43(37)30-4-7-34(8-5-30)50-18-16-29(17-19-50)27-49-20-22-51(23-21-49)35-9-11-39-33(24-35)28-52(45(39)56)40-13-15-42(54)48-44(40)55/h4-12,14,24-26,29,40,53H,1-3,13,15-23,27-28H2,(H,48,54,55)/t40-/m1/s1
InChIKeyIOZVGCWBURJLBS-RRHRGVEJSA-N
MW754.91 g/mol
LogP6.02
Rot. Bonds7

About (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170450396) has the molecular formula C45H47FN6O4 and a molecular weight of 754.91 g/mol. Its IUPAC name is (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170450396
Molecular FormulaC45H47FN6O4
Molecular Weight754.91 g/mol
Exact Mass754.36
IUPAC Name(3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(F)nc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C45H47FN6O4/c46-41-14-6-32(26-47-41)37-3-1-2-31-25-36(53)10-12-38(31)43(37)30-4-7-34(8-5-30)50-18-16-29(17-19-50)27-49-20-22-51(23-21-49)35-9-11-39-33(24-35)28-52(45(39)56)40-13-15-42(54)48-44(40)55/h4-12,14,24-26,29,40,53H,1-3,13,15-23,27-28H2,(H,48,54,55)/t40-/m1/s1
InChIKeyIOZVGCWBURJLBS-RRHRGVEJSA-N
XLogP6.02
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-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 (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170450396) is (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-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 (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(F)nc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IOZVGCWBURJLBS-RRHRGVEJSA-N. The full InChI is InChI=1S/C45H47FN6O4/c46-41-14-6-32(26-47-41)37-3-1-2-31-25-36(53)10-12-38(31)43(37)30-4-7-34(8-5-30)50-18-16-29(17-19-50)27-49-20-22-51(23-21-49)35-9-11-39-33(24-35)28-52(45(39)56)40-13-15-42(54)48-44(40)55/h4-12,14,24-26,29,40,53H,1-3,13,15-23,27-28H2,(H,48,54,55)/t40-/m1/s1.
What are the key properties of (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 754.91 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[4-[[1-[4-[6-(6-fluoro-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170450396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).