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

C17H13BrCl2F2N2O — CID 58794204

IUPAC3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one
SMILESO=C1CCN(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C17H13BrCl2F2N2O/c18-11-5-13(19)17(14(20)6-11)24-9-23(4-3-16(24)25)8-10-1-2-12(21)7-15(10)22/h1-2,5-7H,3-4,8-9H2
InChIKeyRCJBBKOQKKNADP-UHFFFAOYSA-N
MW450.11 g/mol
LogP5.23
Rot. Bonds3

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

3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one (PubChem CID 58794204) has the molecular formula C17H13BrCl2F2N2O and a molecular weight of 450.11 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one
PubChem CID58794204
Molecular FormulaC17H13BrCl2F2N2O
Molecular Weight450.11 g/mol
Exact Mass447.96
IUPAC Name3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one
SMILESO=C1CCN(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C17H13BrCl2F2N2O/c18-11-5-13(19)17(14(20)6-11)24-9-23(4-3-16(24)25)8-10-1-2-12(21)7-15(10)22/h1-2,5-7H,3-4,8-9H2
InChIKeyRCJBBKOQKKNADP-UHFFFAOYSA-N
XLogP5.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.11
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-(2,6-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-1,3-diazinan-4-one
CID 69457925
1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one
CID 10195140
3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid
CID 23022250
4-chloro-1-[(2,4-difluorophenyl)methyl]piperidine
CID 63389167
1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-2-one
CID 74241962
2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 46341827
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one
CID 91132393
1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 55218660
6-amino-4-[(2,4-difluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 62197648
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114508933

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one?
The IUPAC name of 3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one (CID 58794204) is 3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one.
What is the SMILES notation for 3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one?
The canonical SMILES for 3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one is O=C1CCN(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one?
The InChIKey is RCJBBKOQKKNADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2F2N2O/c18-11-5-13(19)17(14(20)6-11)24-9-23(4-3-16(24)25)8-10-1-2-12(21)7-15(10)22/h1-2,5-7H,3-4,8-9H2.
What are the key properties of 3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one?
3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one has a molecular weight of 450.11 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dichlorophenyl)-1-[(2,4-difluorophenyl)methyl]-1,3-diazinan-4-one is sourced from PubChem (CID 58794204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).