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

C22H22FN3O2 — CID 162370060

IUPAC6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/c1ccncn1)C1C(=O)NC2CCC(F)CC2C1c1ccccc1
InChIInChI=1S/C22H22FN3O2/c23-15-6-8-18-17(12-15)20(14-4-2-1-3-5-14)21(22(28)26-18)19(27)9-7-16-10-11-24-13-25-16/h1-5,7,9-11,13,15,17-18,20-21H,6,8,12H2,(H,26,28)/b9-7+
InChIKeyQEEXIXLJHPWWKS-VQHVLOKHSA-N
MW379.44 g/mol
LogP3.10
Rot. Bonds4

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

6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 162370060) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID162370060
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/c1ccncn1)C1C(=O)NC2CCC(F)CC2C1c1ccccc1
InChIInChI=1S/C22H22FN3O2/c23-15-6-8-18-17(12-15)20(14-4-2-1-3-5-14)21(22(28)26-18)19(27)9-7-16-10-11-24-13-25-16/h1-5,7,9-11,13,15,17-18,20-21H,6,8,12H2,(H,26,28)/b9-7+
InChIKeyQEEXIXLJHPWWKS-VQHVLOKHSA-N
XLogP3.10
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 162370060) is 6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C(/C=C/c1ccncn1)C1C(=O)NC2CCC(F)CC2C1c1ccccc1.
What is the InChIKey of 6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is QEEXIXLJHPWWKS-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-15-6-8-18-17(12-15)20(14-4-2-1-3-5-14)21(22(28)26-18)19(27)9-7-16-10-11-24-13-25-16/h1-5,7,9-11,13,15,17-18,20-21H,6,8,12H2,(H,26,28)/b9-7+.
What are the key properties of 6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 162370060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).