1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

C14H16Br2N2O3 — CID 103417059

IUPAC1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCOc1cc(N2CCC(=O)NC(C)(C)C2=O)c(Br)cc1Br
InChIInChI=1S/C14H16Br2N2O3/c1-14(2)13(20)18(5-4-12(19)17-14)10-7-11(21-3)9(16)6-8(10)15/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyZEGLJYAPRAZVMB-UHFFFAOYSA-N
MW420.10 g/mol
LogP2.85
Rot. Bonds2

About 1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 103417059) has the molecular formula C14H16Br2N2O3 and a molecular weight of 420.10 g/mol. Its IUPAC name is 1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID103417059
Molecular FormulaC14H16Br2N2O3
Molecular Weight420.10 g/mol
Exact Mass417.95
IUPAC Name1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCOc1cc(N2CCC(=O)NC(C)(C)C2=O)c(Br)cc1Br
InChIInChI=1S/C14H16Br2N2O3/c1-14(2)13(20)18(5-4-12(19)17-14)10-7-11(21-3)9(16)6-8(10)15/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyZEGLJYAPRAZVMB-UHFFFAOYSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64961757
1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64963254
1-(2,4-dibromo-5-methoxyphenyl)piperidin-4-one
CID 103414426
3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione
CID 64959301
1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64958683
3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
CID 79043265
3-cyclopropyl-1-(2,4-dibromophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64965325
1-(4-bromo-2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 15154182
1-(3,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64957779
10-(2-methoxyphenyl)-6,10-diazaspiro[4.6]undecane-7,11-dione
CID 64956352
1-(2,4-dibromo-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696507
1-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64883584

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 103417059) is 1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is COc1cc(N2CCC(=O)NC(C)(C)C2=O)c(Br)cc1Br.
What is the InChIKey of 1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is ZEGLJYAPRAZVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O3/c1-14(2)13(20)18(5-4-12(19)17-14)10-7-11(21-3)9(16)6-8(10)15/h6-7H,4-5H2,1-3H3,(H,17,19).
What are the key properties of 1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 420.10 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 103417059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).