5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C23H23FN2O2 — CID 162370068

IUPAC5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/c1cccnc1)C1C(=O)NC2CCCC(F)C2C1c1ccccc1
InChIInChI=1S/C23H23FN2O2/c24-17-9-4-10-18-21(17)20(16-7-2-1-3-8-16)22(23(28)26-18)19(27)12-11-15-6-5-13-25-14-15/h1-3,5-8,11-14,17-18,20-22H,4,9-10H2,(H,26,28)/b12-11+
InChIKeyKOKHUKRPRJOUDM-VAWYXSNFSA-N
MW378.45 g/mol
LogP3.70
Rot. Bonds4

About 5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 162370068) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID162370068
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/c1cccnc1)C1C(=O)NC2CCCC(F)C2C1c1ccccc1
InChIInChI=1S/C23H23FN2O2/c24-17-9-4-10-18-21(17)20(16-7-2-1-3-8-16)22(23(28)26-18)19(27)12-11-15-6-5-13-25-14-15/h1-3,5-8,11-14,17-18,20-22H,4,9-10H2,(H,26,28)/b12-11+
InChIKeyKOKHUKRPRJOUDM-VAWYXSNFSA-N
XLogP3.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.70
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 5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 162370068) is 5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C(/C=C/c1cccnc1)C1C(=O)NC2CCCC(F)C2C1c1ccccc1.
What is the InChIKey of 5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is KOKHUKRPRJOUDM-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H23FN2O2/c24-17-9-4-10-18-21(17)20(16-7-2-1-3-8-16)22(23(28)26-18)19(27)12-11-15-6-5-13-25-14-15/h1-3,5-8,11-14,17-18,20-22H,4,9-10H2,(H,26,28)/b12-11+.
What are the key properties of 5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 378.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 162370068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).