tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate

C63H51F9N9O10P — CID 87534836

IUPACtris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate
SMILESCc1nn(CC(F)(F)COP(=O)(OCC(F)(F)Cn2nc(C)c(-c3ccc4c(c3)NC(=O)CO4)c2-c2ccc(F)cc2)OCC(F)(F)Cn2nc(C)c(-c3ccc4c(c3)NC(=O)CO4)c2-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C63H51F9N9O10P/c1-34-55(40-10-19-49-46(22-40)73-52(82)25-86-49)58(37-4-13-43(64)14-5-37)79(76-34)28-61(67,68)31-89-92(85,90-32-62(69,70)29-80-59(38-6-15-44(65)16-7-38)56(35(2)77-80)41-11-20-50-47(23-41)74-53(83)26-87-50)91-33-63(71,72)30-81-60(39-8-17-45(66)18-9-39)57(36(3)78-81)42-12-21-51-48(24-42)75-54(84)27-88-51/h4-24H,25-33H2,1-3H3,(H,73,82)(H,74,83)(H,75,84)
InChIKeyNIEQJZXLBBCPEN-UHFFFAOYSA-N
MW1296.11 g/mol
LogP13.08
Rot. Bonds21

About tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate

tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate (PubChem CID 87534836) has the molecular formula C63H51F9N9O10P and a molecular weight of 1296.11 g/mol. Its IUPAC name is tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate.

Molecular Properties

Compound Nametris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate
PubChem CID87534836
Molecular FormulaC63H51F9N9O10P
Molecular Weight1296.11 g/mol
Exact Mass1295.34
IUPAC Nametris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate
SMILESCc1nn(CC(F)(F)COP(=O)(OCC(F)(F)Cn2nc(C)c(-c3ccc4c(c3)NC(=O)CO4)c2-c2ccc(F)cc2)OCC(F)(F)Cn2nc(C)c(-c3ccc4c(c3)NC(=O)CO4)c2-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C63H51F9N9O10P/c1-34-55(40-10-19-49-46(22-40)73-52(82)25-86-49)58(37-4-13-43(64)14-5-37)79(76-34)28-61(67,68)31-89-92(85,90-32-62(69,70)29-80-59(38-6-15-44(65)16-7-38)56(35(2)77-80)41-11-20-50-47(23-41)74-53(83)26-87-50)91-33-63(71,72)30-81-60(39-8-17-45(66)18-9-39)57(36(3)78-81)42-12-21-51-48(24-42)75-54(84)27-88-51/h4-24H,25-33H2,1-3H3,(H,73,82)(H,74,83)(H,75,84)
InChIKeyNIEQJZXLBBCPEN-UHFFFAOYSA-N
XLogP13.08
TPSA213.21 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.11
LogP ≤ 513.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate?
The IUPAC name of tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate (CID 87534836) is tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate.
What is the SMILES notation for tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate?
The canonical SMILES for tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate is Cc1nn(CC(F)(F)COP(=O)(OCC(F)(F)Cn2nc(C)c(-c3ccc4c(c3)NC(=O)CO4)c2-c2ccc(F)cc2)OCC(F)(F)Cn2nc(C)c(-c3ccc4c(c3)NC(=O)CO4)c2-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate?
The InChIKey is NIEQJZXLBBCPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51F9N9O10P/c1-34-55(40-10-19-49-46(22-40)73-52(82)25-86-49)58(37-4-13-43(64)14-5-37)79(76-34)28-61(67,68)31-89-92(85,90-32-62(69,70)29-80-59(38-6-15-44(65)16-7-38)56(35(2)77-80)41-11-20-50-47(23-41)74-53(83)26-87-50)91-33-63(71,72)30-81-60(39-8-17-45(66)18-9-39)57(36(3)78-81)42-12-21-51-48(24-42)75-54(84)27-88-51/h4-24H,25-33H2,1-3H3,(H,73,82)(H,74,83)(H,75,84).
What are the key properties of tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate?
tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate has a molecular weight of 1296.11 g/mol, XLogP of 13.08, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate is sourced from PubChem (CID 87534836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).