dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate

C20H16BrCs2N3O7 — CID 175793688

IUPACdicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate
SMILESCOc1ccc(CN2C(=O)CCN(c3noc4ccc(Br)cc34)C2=O)cc1.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C19H16BrN3O4.CH2O3.2Cs/c1-26-14-5-2-12(3-6-14)11-23-17(24)8-9-22(19(23)25)18-15-10-13(20)4-7-16(15)27-21-18;2-1(3)4;;/h2-7,10H,8-9,11H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyBRQVCEWKDHHXCW-UHFFFAOYSA-L
MW756.08 g/mol
LogP-4.48
Rot. Bonds4

About dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate

dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate (PubChem CID 175793688) has the molecular formula C20H16BrCs2N3O7 and a molecular weight of 756.08 g/mol. Its IUPAC name is dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate.

Molecular Properties

Compound Namedicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate
PubChem CID175793688
Molecular FormulaC20H16BrCs2N3O7
Molecular Weight756.08 g/mol
Exact Mass754.83
IUPAC Namedicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate
SMILESCOc1ccc(CN2C(=O)CCN(c3noc4ccc(Br)cc34)C2=O)cc1.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C19H16BrN3O4.CH2O3.2Cs/c1-26-14-5-2-12(3-6-14)11-23-17(24)8-9-22(19(23)25)18-15-10-13(20)4-7-16(15)27-21-18;2-1(3)4;;/h2-7,10H,8-9,11H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyBRQVCEWKDHHXCW-UHFFFAOYSA-L
XLogP-4.48
TPSA139.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.08
LogP ≤ 5-4.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 166113645
1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 176890550
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170735850
6-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]indazole-1-carboxylic acid
CID 170350265
1-[4-(dimethoxymethyl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170325554
3-[(4-methoxyphenyl)methyl]-1-(7-piperidin-1-ylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 172811457
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177364678
1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170787889
tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate
CID 164567779
2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde
CID 175959334
tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
CID 170737547
N-[(4-methoxyphenyl)methyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 53023090

Frequently Asked Questions

What is the IUPAC name of dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate?
The IUPAC name of dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate (CID 175793688) is dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate.
What is the SMILES notation for dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate?
The canonical SMILES for dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate is COc1ccc(CN2C(=O)CCN(c3noc4ccc(Br)cc34)C2=O)cc1.O=C([O-])[O-].[Cs+].[Cs+].
What is the InChIKey of dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate?
The InChIKey is BRQVCEWKDHHXCW-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H16BrN3O4.CH2O3.2Cs/c1-26-14-5-2-12(3-6-14)11-23-17(24)8-9-22(19(23)25)18-15-10-13(20)4-7-16(15)27-21-18;2-1(3)4;;/h2-7,10H,8-9,11H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate?
dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate has a molecular weight of 756.08 g/mol, XLogP of -4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;1-(5-bromo-1,2-benzoxazol-3-yl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione;carbonate is sourced from PubChem (CID 175793688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).