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

C24H25FN2O3 — CID 162370067

IUPAC6-fluoro-3-[(E)-3-(4-methoxy-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCOc1ccncc1/C=C/C(=O)C1C(=O)NC2CCC(F)CC2C1c1ccccc1
InChIInChI=1S/C24H25FN2O3/c1-30-21-11-12-26-14-16(21)7-10-20(28)23-22(15-5-3-2-4-6-15)18-13-17(25)8-9-19(18)27-24(23)29/h2-7,10-12,14,17-19,22-23H,8-9,13H2,1H3,(H,27,29)/b10-7+
InChIKeyAXMCPWUTNYFBNX-JXMROGBWSA-N
MW408.47 g/mol
LogP3.71
Rot. Bonds5

About 6-fluoro-3-[(E)-3-(4-methoxy-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-methoxy-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 162370067) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 6-fluoro-3-[(E)-3-(4-methoxy-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-methoxy-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID162370067
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name6-fluoro-3-[(E)-3-(4-methoxy-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCOc1ccncc1/C=C/C(=O)C1C(=O)NC2CCC(F)CC2C1c1ccccc1
InChIInChI=1S/C24H25FN2O3/c1-30-21-11-12-26-14-16(21)7-10-20(28)23-22(15-5-3-2-4-6-15)18-13-17(25)8-9-19(18)27-24(23)29/h2-7,10-12,14,17-19,22-23H,8-9,13H2,1H3,(H,27,29)/b10-7+
InChIKeyAXMCPWUTNYFBNX-JXMROGBWSA-N
XLogP3.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.71
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-3-[(E)-3-(4-methoxy-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-methoxy-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 162370067) is 6-fluoro-3-[(E)-3-(4-methoxy-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-methoxy-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-methoxy-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is COc1ccncc1/C=C/C(=O)C1C(=O)NC2CCC(F)CC2C1c1ccccc1.
What is the InChIKey of 6-fluoro-3-[(E)-3-(4-methoxy-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is AXMCPWUTNYFBNX-JXMROGBWSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-30-21-11-12-26-14-16(21)7-10-20(28)23-22(15-5-3-2-4-6-15)18-13-17(25)8-9-19(18)27-24(23)29/h2-7,10-12,14,17-19,22-23H,8-9,13H2,1H3,(H,27,29)/b10-7+.
What are the key properties of 6-fluoro-3-[(E)-3-(4-methoxy-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-methoxy-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 408.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(E)-3-(4-methoxy-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 162370067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).