2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide

C58H54Cl4F2N6O8 — CID 91263962

IUPAC2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide
SMILESCC(C(=O)NC(CN1CCOCC1)c1ccc(-c2ccc(F)cc2)cc1)(N1C(=O)COc2cc(Cl)c(Cl)cc21)C(C)(C(=O)NC(CN1CCOCC1)c1ccc(-c2cccc(F)c2)cc1)N1C(=O)COc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C58H54Cl4F2N6O8/c1-57(69-49-27-43(59)45(61)29-51(49)77-33-53(69)71,55(73)65-47(31-67-18-22-75-23-19-67)38-10-6-35(7-11-38)36-14-16-41(63)17-15-36)58(2,70-50-28-44(60)46(62)30-52(50)78-34-54(70)72)56(74)66-48(32-68-20-24-76-25-21-68)39-12-8-37(9-13-39)40-4-3-5-42(64)26-40/h3-17,26-30,47-48H,18-25,31-34H2,1-2H3,(H,65,73)(H,66,74)
InChIKeyXSNLWBZDQACRRE-UHFFFAOYSA-N
MW1142.91 g/mol
LogP9.96
Rot. Bonds15

About 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide

2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide (PubChem CID 91263962) has the molecular formula C58H54Cl4F2N6O8 and a molecular weight of 1142.91 g/mol. Its IUPAC name is 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide.

Molecular Properties

Compound Name2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide
PubChem CID91263962
Molecular FormulaC58H54Cl4F2N6O8
Molecular Weight1142.91 g/mol
Exact Mass1140.27
IUPAC Name2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide
SMILESCC(C(=O)NC(CN1CCOCC1)c1ccc(-c2ccc(F)cc2)cc1)(N1C(=O)COc2cc(Cl)c(Cl)cc21)C(C)(C(=O)NC(CN1CCOCC1)c1ccc(-c2cccc(F)c2)cc1)N1C(=O)COc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C58H54Cl4F2N6O8/c1-57(69-49-27-43(59)45(61)29-51(49)77-33-53(69)71,55(73)65-47(31-67-18-22-75-23-19-67)38-10-6-35(7-11-38)36-14-16-41(63)17-15-36)58(2,70-50-28-44(60)46(62)30-52(50)78-34-54(70)72)56(74)66-48(32-68-20-24-76-25-21-68)39-12-8-37(9-13-39)40-4-3-5-42(64)26-40/h3-17,26-30,47-48H,18-25,31-34H2,1-2H3,(H,65,73)(H,66,74)
InChIKeyXSNLWBZDQACRRE-UHFFFAOYSA-N
XLogP9.96
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.91
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide?
The IUPAC name of 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide (CID 91263962) is 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide.
What is the SMILES notation for 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide?
The canonical SMILES for 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide is CC(C(=O)NC(CN1CCOCC1)c1ccc(-c2ccc(F)cc2)cc1)(N1C(=O)COc2cc(Cl)c(Cl)cc21)C(C)(C(=O)NC(CN1CCOCC1)c1ccc(-c2cccc(F)c2)cc1)N1C(=O)COc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide?
The InChIKey is XSNLWBZDQACRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54Cl4F2N6O8/c1-57(69-49-27-43(59)45(61)29-51(49)77-33-53(69)71,55(73)65-47(31-67-18-22-75-23-19-67)38-10-6-35(7-11-38)36-14-16-41(63)17-15-36)58(2,70-50-28-44(60)46(62)30-52(50)78-34-54(70)72)56(74)66-48(32-68-20-24-76-25-21-68)39-12-8-37(9-13-39)40-4-3-5-42(64)26-40/h3-17,26-30,47-48H,18-25,31-34H2,1-2H3,(H,65,73)(H,66,74).
What are the key properties of 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide?
2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide has a molecular weight of 1142.91 g/mol, XLogP of 9.96, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide is sourced from PubChem (CID 91263962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).