N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

C20H18BrFN4O5 — CID 68699569

IUPACN-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCOc1cc(Cn2c(=O)c(OC)nn(-c3ccc(F)c(NC(C)=O)c3)c2=O)ccc1Br
InChIInChI=1S/C20H18BrFN4O5/c1-11(27)23-16-9-13(5-7-15(16)22)26-20(29)25(19(28)18(24-26)31-3)10-12-4-6-14(21)17(8-12)30-2/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyOZEPWFWPXVDPBV-UHFFFAOYSA-N
MW493.29 g/mol
LogP2.32
Rot. Bonds6

About N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (PubChem CID 68699569) has the molecular formula C20H18BrFN4O5 and a molecular weight of 493.29 g/mol. Its IUPAC name is N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
PubChem CID68699569
Molecular FormulaC20H18BrFN4O5
Molecular Weight493.29 g/mol
Exact Mass492.04
IUPAC NameN-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCOc1cc(Cn2c(=O)c(OC)nn(-c3ccc(F)c(NC(C)=O)c3)c2=O)ccc1Br
InChIInChI=1S/C20H18BrFN4O5/c1-11(27)23-16-9-13(5-7-15(16)22)26-20(29)25(19(28)18(24-26)31-3)10-12-4-6-14(21)17(8-12)30-2/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyOZEPWFWPXVDPBV-UHFFFAOYSA-N
XLogP2.32
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide with MolForge

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Related Compounds

N-[2-fluoro-5-[6-methoxy-4-[(2-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68703562
N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
CID 68700318
N-[3-[4-[(4-fluoro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25107438
N-[5-[4-[(4-chloro-3-pyrrolidin-1-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
CID 68699844
N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68704406
N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68704407
2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
CID 150771281
N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106131
N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68700860
N-[3-[4-[(3,5-difluoro-4-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68701726
N-[3-[6-methoxy-3,5-dioxo-4-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
CID 59139847
4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 68700414

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (CID 68699569) is N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is COc1cc(Cn2c(=O)c(OC)nn(-c3ccc(F)c(NC(C)=O)c3)c2=O)ccc1Br.
What is the InChIKey of N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The InChIKey is OZEPWFWPXVDPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O5/c1-11(27)23-16-9-13(5-7-15(16)22)26-20(29)25(19(28)18(24-26)31-3)10-12-4-6-14(21)17(8-12)30-2/h4-9H,10H2,1-3H3,(H,23,27).
What are the key properties of N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide has a molecular weight of 493.29 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 68699569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).