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

C24H25FN2O2 — CID 162370094

IUPAC6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCc1ccncc1/C=C/C(=O)C1C(=O)NC2CCC(F)CC2C1c1ccccc1
InChIInChI=1S/C24H25FN2O2/c1-15-11-12-26-14-17(15)7-10-21(28)23-22(16-5-3-2-4-6-16)19-13-18(25)8-9-20(19)27-24(23)29/h2-7,10-12,14,18-20,22-23H,8-9,13H2,1H3,(H,27,29)/b10-7+
InChIKeyQHGYWRLUHAPVLY-JXMROGBWSA-N
MW392.47 g/mol
LogP4.01
Rot. Bonds4

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

6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 162370094) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is 6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID162370094
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCc1ccncc1/C=C/C(=O)C1C(=O)NC2CCC(F)CC2C1c1ccccc1
InChIInChI=1S/C24H25FN2O2/c1-15-11-12-26-14-17(15)7-10-21(28)23-22(16-5-3-2-4-6-16)19-13-18(25)8-9-20(19)27-24(23)29/h2-7,10-12,14,18-20,22-23H,8-9,13H2,1H3,(H,27,29)/b10-7+
InChIKeyQHGYWRLUHAPVLY-JXMROGBWSA-N
XLogP4.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.01
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 6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 162370094) is 6-fluoro-3-[(E)-3-(4-methyl-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 6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is Cc1ccncc1/C=C/C(=O)C1C(=O)NC2CCC(F)CC2C1c1ccccc1.
What is the InChIKey of 6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is QHGYWRLUHAPVLY-JXMROGBWSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-15-11-12-26-14-17(15)7-10-21(28)23-22(16-5-3-2-4-6-16)19-13-18(25)8-9-20(19)27-24(23)29/h2-7,10-12,14,18-20,22-23H,8-9,13H2,1H3,(H,27,29)/b10-7+.
What are the key properties of 6-fluoro-3-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
6-fluoro-3-[(E)-3-(4-methyl-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 392.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(E)-3-(4-methyl-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 162370094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).