1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one

C17H13BrCl2F2N2O — CID 10195140

IUPAC1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one
SMILESO=C1NCC(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C17H13BrCl2F2N2O/c18-11-4-13(19)16(14(20)5-11)24-8-9(7-23-17(24)25)3-10-1-2-12(21)6-15(10)22/h1-2,4-6,9H,3,7-8H2,(H,23,25)
InChIKeyWTXSKVXHILICAM-UHFFFAOYSA-N
MW450.11 g/mol
LogP5.42
Rot. Bonds3

About 1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one

1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one (PubChem CID 10195140) has the molecular formula C17H13BrCl2F2N2O and a molecular weight of 450.11 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one
PubChem CID10195140
Molecular FormulaC17H13BrCl2F2N2O
Molecular Weight450.11 g/mol
Exact Mass447.96
IUPAC Name1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one
SMILESO=C1NCC(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C17H13BrCl2F2N2O/c18-11-4-13(19)16(14(20)5-11)24-8-9(7-23-17(24)25)3-10-1-2-12(21)6-15(10)22/h1-2,4-6,9H,3,7-8H2,(H,23,25)
InChIKeyWTXSKVXHILICAM-UHFFFAOYSA-N
XLogP5.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.11
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one (CID 10195140) is 1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one is O=C1NCC(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one?
The InChIKey is WTXSKVXHILICAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2F2N2O/c18-11-4-13(19)16(14(20)5-11)24-8-9(7-23-17(24)25)3-10-1-2-12(21)6-15(10)22/h1-2,4-6,9H,3,7-8H2,(H,23,25).
What are the key properties of 1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one?
1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one has a molecular weight of 450.11 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 10195140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).