(E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C16H18N4O2 — CID 131703799

IUPAC(E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1C2CCC1CC(n1cncn1)C2
InChIInChI=1S/C16H18N4O2/c21-16(6-5-15-2-1-7-22-15)20-12-3-4-13(20)9-14(8-12)19-11-17-10-18-19/h1-2,5-7,10-14H,3-4,8-9H2/b6-5+
InChIKeyFQJTUJJJQGACTI-AATRIKPKSA-N
MW298.35 g/mol
LogP2.28
Rot. Bonds3

About (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

(E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 131703799) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID131703799
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1C2CCC1CC(n1cncn1)C2
InChIInChI=1S/C16H18N4O2/c21-16(6-5-15-2-1-7-22-15)20-12-3-4-13(20)9-14(8-12)19-11-17-10-18-19/h1-2,5-7,10-14H,3-4,8-9H2/b6-5+
InChIKeyFQJTUJJJQGACTI-AATRIKPKSA-N
XLogP2.28
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge

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Related Compounds

3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 171139184
3-(furan-2-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952514
(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892451
(2S,3aS,7aR)-1-[(Z)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129353997
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51112298
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 139256760
(E)-3-(furan-2-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide
CID 110208417
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one
CID 122161040
3-(furan-2-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 110887300
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 131703799) is (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is O=C(/C=C/c1ccco1)N1C2CCC1CC(n1cncn1)C2.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is FQJTUJJJQGACTI-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-16(6-5-15-2-1-7-22-15)20-12-3-4-13(20)9-14(8-12)19-11-17-10-18-19/h1-2,5-7,10-14H,3-4,8-9H2/b6-5+.
What are the key properties of (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 298.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 131703799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).