6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine

C44H33F6N3O3 — CID 59742425

IUPAC6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine
SMILESCC(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2
InChIInChI=1S/C44H33F6N3O3/c1-44(29-2-11-41-26(14-29)20-51(23-54-41)38-8-5-32(45)17-35(38)48,30-3-12-42-27(15-30)21-52(24-55-42)39-9-6-33(46)18-36(39)49)31-4-13-43-28(16-31)22-53(25-56-43)40-10-7-34(47)19-37(40)50/h2-19H,20-25H2,1H3
InChIKeyNVYADKLXZPUENU-UHFFFAOYSA-N
MW765.75 g/mol
LogP9.94
Rot. Bonds6

About 6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine

6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine (PubChem CID 59742425) has the molecular formula C44H33F6N3O3 and a molecular weight of 765.75 g/mol. Its IUPAC name is 6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine
PubChem CID59742425
Molecular FormulaC44H33F6N3O3
Molecular Weight765.75 g/mol
Exact Mass765.24
IUPAC Name6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine
SMILESCC(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2
InChIInChI=1S/C44H33F6N3O3/c1-44(29-2-11-41-26(14-29)20-51(23-54-41)38-8-5-32(45)17-35(38)48,30-3-12-42-27(15-30)21-52(24-55-42)39-9-6-33(46)18-36(39)49)31-4-13-43-28(16-31)22-53(25-56-43)40-10-7-34(47)19-37(40)50/h2-19H,20-25H2,1H3
InChIKeyNVYADKLXZPUENU-UHFFFAOYSA-N
XLogP9.94
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.75
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine (CID 59742425) is 6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine is CC(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2.
What is the InChIKey of 6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine?
The InChIKey is NVYADKLXZPUENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33F6N3O3/c1-44(29-2-11-41-26(14-29)20-51(23-54-41)38-8-5-32(45)17-35(38)48,30-3-12-42-27(15-30)21-52(24-55-42)39-9-6-33(46)18-36(39)49)31-4-13-43-28(16-31)22-53(25-56-43)40-10-7-34(47)19-37(40)50/h2-19H,20-25H2,1H3.
What are the key properties of 6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine?
6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 765.75 g/mol, XLogP of 9.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,1-bis[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 59742425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).