N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide

C20H20BrN3O4 — CID 22122998

IUPACN-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Br)cn(C2c3cc(C#N)ccc3OC(C)(C)C2(C)O)c1=O
InChIInChI=1S/C20H20BrN3O4/c1-11(25)23-15-8-13(21)10-24(18(15)26)17-14-7-12(9-22)5-6-16(14)28-19(2,3)20(17,4)27/h5-8,10,17,27H,1-4H3,(H,23,25)
InChIKeyPGIKQVKBRHFLDW-UHFFFAOYSA-N
MW446.30 g/mol
LogP2.95
Rot. Bonds2

About N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide

N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide (PubChem CID 22122998) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide
PubChem CID22122998
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Br)cn(C2c3cc(C#N)ccc3OC(C)(C)C2(C)O)c1=O
InChIInChI=1S/C20H20BrN3O4/c1-11(25)23-15-8-13(21)10-24(18(15)26)17-14-7-12(9-22)5-6-16(14)28-19(2,3)20(17,4)27/h5-8,10,17,27H,1-4H3,(H,23,25)
InChIKeyPGIKQVKBRHFLDW-UHFFFAOYSA-N
XLogP2.95
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745
4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122910
N-[5-bromo-1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122714
3-hydroxy-4-(4-methoxy-2-oxo-1-pyridinyl)-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122890
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
CID 22122896
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122799
N-[3-hydroxy-2,2,3-trimethyl-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl]acetamide
CID 22122746
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
CID 22122767
3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile
CID 67853467

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide?
The IUPAC name of N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide (CID 22122998) is N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide.
What is the SMILES notation for N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide?
The canonical SMILES for N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide is CC(=O)Nc1cc(Br)cn(C2c3cc(C#N)ccc3OC(C)(C)C2(C)O)c1=O.
What is the InChIKey of N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide?
The InChIKey is PGIKQVKBRHFLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-11(25)23-15-8-13(21)10-24(18(15)26)17-14-7-12(9-22)5-6-16(14)28-19(2,3)20(17,4)27/h5-8,10,17,27H,1-4H3,(H,23,25).
What are the key properties of N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide?
N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide has a molecular weight of 446.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide is sourced from PubChem (CID 22122998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).