[8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate

C67H53Cl3F3N9O10 — CID 146186984

IUPAC[8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
SMILESCC(=O)Oc1c2n(ncc1=O)C(C(c1cccc(F)c1)c1cc(F)cc(Oc3c4n(ncc3=O)C(C(c3cccc(Cl)c3)c3ccc(Cl)c(Oc5c6n(ncc5=O)C(C(c5ccc(F)cc5)c5cccc(Cl)c5)CN(C)C6=O)c3)CN(C)C4=O)c1)CN(C(C)C)C2=O
InChIInChI=1S/C67H53Cl3F3N9O10/c1-34(2)79-33-51(82-61(67(79)89)62(90-35(3)83)52(84)28-76-82)58(39-11-8-14-45(72)23-39)41-24-46(73)27-47(25-41)91-63-53(85)29-74-81-50(32-78(5)65(87)59(63)81)57(38-10-7-13-43(69)22-38)40-17-20-48(70)55(26-40)92-64-54(86)30-75-80-49(31-77(4)66(88)60(64)80)56(36-15-18-44(71)19-16-36)37-9-6-12-42(68)21-37/h6-30,34,49-51,56-58H,31-33H2,1-5H3
InChIKeyYYNJFYSGNJDRGK-UHFFFAOYSA-N
MW1307.57 g/mol
LogP11.40
Rot. Bonds15

About [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate

[8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate (PubChem CID 146186984) has the molecular formula C67H53Cl3F3N9O10 and a molecular weight of 1307.57 g/mol. Its IUPAC name is [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate.

Molecular Properties

Compound Name[8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
PubChem CID146186984
Molecular FormulaC67H53Cl3F3N9O10
Molecular Weight1307.57 g/mol
Exact Mass1305.29
IUPAC Name[8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
SMILESCC(=O)Oc1c2n(ncc1=O)C(C(c1cccc(F)c1)c1cc(F)cc(Oc3c4n(ncc3=O)C(C(c3cccc(Cl)c3)c3ccc(Cl)c(Oc5c6n(ncc5=O)C(C(c5ccc(F)cc5)c5cccc(Cl)c5)CN(C)C6=O)c3)CN(C)C4=O)c1)CN(C(C)C)C2=O
InChIInChI=1S/C67H53Cl3F3N9O10/c1-34(2)79-33-51(82-61(67(79)89)62(90-35(3)83)52(84)28-76-82)58(39-11-8-14-45(72)23-39)41-24-46(73)27-47(25-41)91-63-53(85)29-74-81-50(32-78(5)65(87)59(63)81)57(38-10-7-13-43(69)22-38)40-17-20-48(70)55(26-40)92-64-54(86)30-75-80-49(31-77(4)66(88)60(64)80)56(36-15-18-44(71)19-16-36)37-9-6-12-42(68)21-37/h6-30,34,49-51,56-58H,31-33H2,1-5H3
InChIKeyYYNJFYSGNJDRGK-UHFFFAOYSA-N
XLogP11.40
TPSA210.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.57
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate?
The IUPAC name of [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate (CID 146186984) is [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate.
What is the SMILES notation for [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate?
The canonical SMILES for [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate is CC(=O)Oc1c2n(ncc1=O)C(C(c1cccc(F)c1)c1cc(F)cc(Oc3c4n(ncc3=O)C(C(c3cccc(Cl)c3)c3ccc(Cl)c(Oc5c6n(ncc5=O)C(C(c5ccc(F)cc5)c5cccc(Cl)c5)CN(C)C6=O)c3)CN(C)C4=O)c1)CN(C(C)C)C2=O.
What is the InChIKey of [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate?
The InChIKey is YYNJFYSGNJDRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H53Cl3F3N9O10/c1-34(2)79-33-51(82-61(67(79)89)62(90-35(3)83)52(84)28-76-82)58(39-11-8-14-45(72)23-39)41-24-46(73)27-47(25-41)91-63-53(85)29-74-81-50(32-78(5)65(87)59(63)81)57(38-10-7-13-43(69)22-38)40-17-20-48(70)55(26-40)92-64-54(86)30-75-80-49(31-77(4)66(88)60(64)80)56(36-15-18-44(71)19-16-36)37-9-6-12-42(68)21-37/h6-30,34,49-51,56-58H,31-33H2,1-5H3.
What are the key properties of [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate?
[8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate has a molecular weight of 1307.57 g/mol, XLogP of 11.40, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate is sourced from PubChem (CID 146186984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).