3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C23H23BrN2O2 — CID 162370096

IUPAC3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/c1cncc(Br)c1)C1C(=O)NC2CCCCC2C1c1ccccc1
InChIInChI=1S/C23H23BrN2O2/c24-17-12-15(13-25-14-17)10-11-20(27)22-21(16-6-2-1-3-7-16)18-8-4-5-9-19(18)26-23(22)28/h1-3,6-7,10-14,18-19,21-22H,4-5,8-9H2,(H,26,28)/b11-10+
InChIKeyGXXIRHSUNYTOEK-ZHACJKMWSA-N
MW439.35 g/mol
LogP4.51
Rot. Bonds4

About 3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 162370096) has the molecular formula C23H23BrN2O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID162370096
Molecular FormulaC23H23BrN2O2
Molecular Weight439.35 g/mol
Exact Mass438.09
IUPAC Name3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/c1cncc(Br)c1)C1C(=O)NC2CCCCC2C1c1ccccc1
InChIInChI=1S/C23H23BrN2O2/c24-17-12-15(13-25-14-17)10-11-20(27)22-21(16-6-2-1-3-7-16)18-8-4-5-9-19(18)26-23(22)28/h1-3,6-7,10-14,18-19,21-22H,4-5,8-9H2,(H,26,28)/b11-10+
InChIKeyGXXIRHSUNYTOEK-ZHACJKMWSA-N
XLogP4.51
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 162370096) is 3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C(/C=C/c1cncc(Br)c1)C1C(=O)NC2CCCCC2C1c1ccccc1.
What is the InChIKey of 3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is GXXIRHSUNYTOEK-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H23BrN2O2/c24-17-12-15(13-25-14-17)10-11-20(27)22-21(16-6-2-1-3-7-16)18-8-4-5-9-19(18)26-23(22)28/h1-3,6-7,10-14,18-19,21-22H,4-5,8-9H2,(H,26,28)/b11-10+.
What are the key properties of 3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 439.35 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 162370096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).