(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile

C19H19FN2O — CID 2227134

IUPAC(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCCCC2)o1)c1cccc(F)c1
InChIInChI=1S/C19H19FN2O/c20-17-7-5-6-15(12-17)16(14-21)13-18-8-9-19(23-18)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2/b16-13-
InChIKeyHQHQTIFNFOQLOP-SSZFMOIBSA-N
MW310.37 g/mol
LogP4.86
Rot. Bonds3

About (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 2227134) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID2227134
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCCCC2)o1)c1cccc(F)c1
InChIInChI=1S/C19H19FN2O/c20-17-7-5-6-15(12-17)16(14-21)13-18-8-9-19(23-18)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2/b16-13-
InChIKeyHQHQTIFNFOQLOP-SSZFMOIBSA-N
XLogP4.86
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-(1-Azepanyl)-2-furyl]-2-(4-chlorophenyl)acrylonitrile
CID 2201553
(E)-3-(5-Morpholin-4-yl-furan-2-yl)-2-p-tolyl-acrylonitrile
CID 2301821
(Z)-3-(5-Morpholin-4-yl-furan-2-yl)-2-phenyl-acrylonitrile
CID 802293
(2Z)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
CID 921800
(Z)-N-benzyl-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide
CID 929467
(E)-2-cyano-3-(5-morpholin-4-ylfuran-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 1971752
2-(3-Fluorophenyl)-3-[5-(1-piperidinyl)-2-furyl]acrylonitrile
CID 2228772
3-[5-(1-Azepanyl)-2-furyl]-2-(4-fluorophenyl)acrylonitrile
CID 5740802
N-[5-(3-fluorophenyl)furan-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 137642557
N-[5-(4-fluorophenyl)furan-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 137659785
(2E)-2-cyano-3-[5-(dimethylamino)furan-2-yl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 877542
2-[4-[3-(Furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 56813030

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 2227134) is (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1cccc(F)c1.
What is the InChIKey of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is HQHQTIFNFOQLOP-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H19FN2O/c20-17-7-5-6-15(12-17)16(14-21)13-18-8-9-19(23-18)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2/b16-13-.
What are the key properties of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 310.37 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2227134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).