3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile

C27H21N3O4 — CID 45034496

IUPAC3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile
SMILESCOc1ccc(-c2cc(-c3ccco3)cc(-c3ccc4c(c3)N(CCC#N)C(=O)CO4)n2)cc1
InChIInChI=1S/C27H21N3O4/c1-32-21-8-5-18(6-9-21)22-14-20(25-4-2-13-33-25)15-23(29-22)19-7-10-26-24(16-19)30(12-3-11-28)27(31)17-34-26/h2,4-10,13-16H,3,12,17H2,1H3
InChIKeyBUSSIGIUIMOADK-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.32
Rot. Bonds6

About 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile

3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile (PubChem CID 45034496) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile
PubChem CID45034496
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile
SMILESCOc1ccc(-c2cc(-c3ccco3)cc(-c3ccc4c(c3)N(CCC#N)C(=O)CO4)n2)cc1
InChIInChI=1S/C27H21N3O4/c1-32-21-8-5-18(6-9-21)22-14-20(25-4-2-13-33-25)15-23(29-22)19-7-10-26-24(16-19)30(12-3-11-28)27(31)17-34-26/h2,4-10,13-16H,3,12,17H2,1H3
InChIKeyBUSSIGIUIMOADK-UHFFFAOYSA-N
XLogP5.32
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile with MolForge

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Related Compounds

6-[4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 44722665
4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696023
6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44724583
4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578
4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724629
3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 44725030
4-[2-(4-methylphenoxy)ethyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696013
4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
CID 53127066
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methoxy-1,4-benzoxazin-3-one
CID 66774191
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile
CID 116900870

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile?
The IUPAC name of 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile (CID 45034496) is 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile.
What is the SMILES notation for 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile?
The canonical SMILES for 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile is COc1ccc(-c2cc(-c3ccco3)cc(-c3ccc4c(c3)N(CCC#N)C(=O)CO4)n2)cc1.
What is the InChIKey of 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile?
The InChIKey is BUSSIGIUIMOADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-32-21-8-5-18(6-9-21)22-14-20(25-4-2-13-33-25)15-23(29-22)19-7-10-26-24(16-19)30(12-3-11-28)27(31)17-34-26/h2,4-10,13-16H,3,12,17H2,1H3.
What are the key properties of 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile?
3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile has a molecular weight of 451.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(furan-2-yl)-6-(4-methoxyphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanenitrile is sourced from PubChem (CID 45034496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).