2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one

C82H81BrFN7O3 — CID 164880585

IUPAC2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one
SMILESCCN(CC)c1ccc2c(c1)CN(C1CCN(C(c3ccc(-c4ccc(C(c5ccccc5)N5CCC(N6Cc7cc(Br)ccc7C6=O)CC5)cc4)cc3)c3cccc(-c4ccc(C(c5ccccc5)N5CCC(N6Cc7cc(F)ccc7C6=O)CC5)cc4)c3)CC1)C2=O
InChIInChI=1S/C82H81BrFN7O3/c1-3-85(4-2)73-32-35-76-67(51-73)54-91(82(76)94)72-40-46-88(47-41-72)79(62-26-20-56(21-27-62)55-18-24-60(25-19-55)77(58-12-7-5-8-13-58)86-42-36-70(37-43-86)89-52-65-49-68(83)30-33-74(65)80(89)92)64-17-11-16-63(48-64)57-22-28-61(29-23-57)78(59-14-9-6-10-15-59)87-44-38-71(39-45-87)90-53-66-50-69(84)31-34-75(66)81(90)93/h5-35,48-51,70-72,77-79H,3-4,36-47,52-54H2,1-2H3
InChIKeyQCNAMOPQSKVNJN-UHFFFAOYSA-N
MW1311.50 g/mol
LogP16.40
Rot. Bonds17

About 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one

2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one (PubChem CID 164880585) has the molecular formula C82H81BrFN7O3 and a molecular weight of 1311.50 g/mol. Its IUPAC name is 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one
PubChem CID164880585
Molecular FormulaC82H81BrFN7O3
Molecular Weight1311.50 g/mol
Exact Mass1309.56
IUPAC Name2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one
SMILESCCN(CC)c1ccc2c(c1)CN(C1CCN(C(c3ccc(-c4ccc(C(c5ccccc5)N5CCC(N6Cc7cc(Br)ccc7C6=O)CC5)cc4)cc3)c3cccc(-c4ccc(C(c5ccccc5)N5CCC(N6Cc7cc(F)ccc7C6=O)CC5)cc4)c3)CC1)C2=O
InChIInChI=1S/C82H81BrFN7O3/c1-3-85(4-2)73-32-35-76-67(51-73)54-91(82(76)94)72-40-46-88(47-41-72)79(62-26-20-56(21-27-62)55-18-24-60(25-19-55)77(58-12-7-5-8-13-58)86-42-36-70(37-43-86)89-52-65-49-68(83)30-33-74(65)80(89)92)64-17-11-16-63(48-64)57-22-28-61(29-23-57)78(59-14-9-6-10-15-59)87-44-38-71(39-45-87)90-53-66-50-69(84)31-34-75(66)81(90)93/h5-35,48-51,70-72,77-79H,3-4,36-47,52-54H2,1-2H3
InChIKeyQCNAMOPQSKVNJN-UHFFFAOYSA-N
XLogP16.40
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.50
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one?
The IUPAC name of 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one (CID 164880585) is 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one is CCN(CC)c1ccc2c(c1)CN(C1CCN(C(c3ccc(-c4ccc(C(c5ccccc5)N5CCC(N6Cc7cc(Br)ccc7C6=O)CC5)cc4)cc3)c3cccc(-c4ccc(C(c5ccccc5)N5CCC(N6Cc7cc(F)ccc7C6=O)CC5)cc4)c3)CC1)C2=O.
What is the InChIKey of 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one?
The InChIKey is QCNAMOPQSKVNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H81BrFN7O3/c1-3-85(4-2)73-32-35-76-67(51-73)54-91(82(76)94)72-40-46-88(47-41-72)79(62-26-20-56(21-27-62)55-18-24-60(25-19-55)77(58-12-7-5-8-13-58)86-42-36-70(37-43-86)89-52-65-49-68(83)30-33-74(65)80(89)92)64-17-11-16-63(48-64)57-22-28-61(29-23-57)78(59-14-9-6-10-15-59)87-44-38-71(39-45-87)90-53-66-50-69(84)31-34-75(66)81(90)93/h5-35,48-51,70-72,77-79H,3-4,36-47,52-54H2,1-2H3.
What are the key properties of 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one?
2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one has a molecular weight of 1311.50 g/mol, XLogP of 16.40, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one is sourced from PubChem (CID 164880585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).