2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile

C20H17N3O4 — CID 56744341

IUPAC2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile
SMILESCOc1cc2c(cc1-c1cc(-c3ccco3)nc(N)c1C#N)OCCCO2
InChIInChI=1S/C20H17N3O4/c1-24-17-10-19-18(26-6-3-7-27-19)9-13(17)12-8-15(16-4-2-5-25-16)23-20(22)14(12)11-21/h2,4-5,8-10H,3,6-7H2,1H3,(H2,22,23)
InChIKeyIGAXBEMYCUGLQY-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.63
Rot. Bonds3

About 2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile

2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile (PubChem CID 56744341) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile
PubChem CID56744341
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile
SMILESCOc1cc2c(cc1-c1cc(-c3ccco3)nc(N)c1C#N)OCCCO2
InChIInChI=1S/C20H17N3O4/c1-24-17-10-19-18(26-6-3-7-27-19)9-13(17)12-8-15(16-4-2-5-25-16)23-20(22)14(12)11-21/h2,4-5,8-10H,3,6-7H2,1H3,(H2,22,23)
InChIKeyIGAXBEMYCUGLQY-UHFFFAOYSA-N
XLogP3.63
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
CID 56867360
2-amino-4-(furan-2-yl)-6-(2-methoxyphenyl)pyridine-3-carbonitrile
CID 5153770
2-amino-4-(2-fluorophenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
CID 10039244
2-amino-6-(furan-2-yl)-4-naphthalen-2-ylpyridine-3-carbonitrile
CID 166594868
2-amino-4-(4-fluorophenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
CID 10446308
2-amino-6-(furan-2-yl)-4-quinolin-4-ylpyridine-3-carbonitrile
CID 56865102
methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate
CID 56752371
2-amino-6-phenyl-4-(2,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 3353886
4-[4-[3-cyano-6-(furan-2-yl)-2-methoxy-4-pyridinyl]phenyl]-6-(furan-2-yl)-2-methoxypyridine-3-carbonitrile
CID 14950543
4-(2,5-dimethoxyphenyl)-6-(furan-2-yl)pyrimidin-2-amine
CID 75359770
2-amino-6-(2,4-dimethylphenyl)-4-(furan-2-yl)pyridine-3-carbonitrile
CID 3480329
2-amino-4-(2,5-dimethoxyphenyl)-6-(2-hydroxyphenyl)pyridine-3-carbonitrile
CID 135496405

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile (CID 56744341) is 2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile is COc1cc2c(cc1-c1cc(-c3ccco3)nc(N)c1C#N)OCCCO2.
What is the InChIKey of 2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile?
The InChIKey is IGAXBEMYCUGLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-24-17-10-19-18(26-6-3-7-27-19)9-13(17)12-8-15(16-4-2-5-25-16)23-20(22)14(12)11-21/h2,4-5,8-10H,3,6-7H2,1H3,(H2,22,23).
What are the key properties of 2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile?
2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile has a molecular weight of 363.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(furan-2-yl)-4-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 56744341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).