2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C61H38F4N4O9 — CID 91434664

IUPAC2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(-n4c(O)c5c(c4O)C4C=CC5C4(F)F)cc3)cc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(-n4c(O)c5c(c4O)C4C=CC5C4(F)F)cc3)cc1)C2=O
InChIInChI=1S/C61H38F4N4O9/c62-60(63)43-21-22-44(60)48-47(43)56(75)68(57(48)76)37-15-5-31(6-16-37)25-29-1-11-35(12-2-29)66-52(71)39-19-9-33(27-41(39)54(66)73)51(70)34-10-20-40-42(28-34)55(74)67(53(40)72)36-13-3-30(4-14-36)26-32-7-17-38(18-8-32)69-58(77)49-45-23-24-46(61(45,64)65)50(49)59(69)78/h1-24,27-28,43-46,75-78H,25-26H2
InChIKeyBQCYMSCROFASDR-UHFFFAOYSA-N
MW1046.99 g/mol
LogP10.88
Rot. Bonds10

About 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 91434664) has the molecular formula C61H38F4N4O9 and a molecular weight of 1046.99 g/mol. Its IUPAC name is 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
PubChem CID91434664
Molecular FormulaC61H38F4N4O9
Molecular Weight1046.99 g/mol
Exact Mass1046.26
IUPAC Name2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(-n4c(O)c5c(c4O)C4C=CC5C4(F)F)cc3)cc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(-n4c(O)c5c(c4O)C4C=CC5C4(F)F)cc3)cc1)C2=O
InChIInChI=1S/C61H38F4N4O9/c62-60(63)43-21-22-44(60)48-47(43)56(75)68(57(48)76)37-15-5-31(6-16-37)25-29-1-11-35(12-2-29)66-52(71)39-19-9-33(27-41(39)54(66)73)51(70)34-10-20-40-42(28-34)55(74)67(53(40)72)36-13-3-30(4-14-36)26-32-7-17-38(18-8-32)69-58(77)49-45-23-24-46(61(45,64)65)50(49)59(69)78/h1-24,27-28,43-46,75-78H,25-26H2
InChIKeyBQCYMSCROFASDR-UHFFFAOYSA-N
XLogP10.88
TPSA182.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.99
LogP ≤ 510.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 91434664) is 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(-n4c(O)c5c(c4O)C4C=CC5C4(F)F)cc3)cc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(-n4c(O)c5c(c4O)C4C=CC5C4(F)F)cc3)cc1)C2=O.
What is the InChIKey of 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The InChIKey is BQCYMSCROFASDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38F4N4O9/c62-60(63)43-21-22-44(60)48-47(43)56(75)68(57(48)76)37-15-5-31(6-16-37)25-29-1-11-35(12-2-29)66-52(71)39-19-9-33(27-41(39)54(66)73)51(70)34-10-20-40-42(28-34)55(74)67(53(40)72)36-13-3-30(4-14-36)26-32-7-17-38(18-8-32)69-58(77)49-45-23-24-46(61(45,64)65)50(49)59(69)78/h1-24,27-28,43-46,75-78H,25-26H2.
What are the key properties of 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 1046.99 g/mol, XLogP of 10.88, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 91434664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).