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

C25H26FNO2 — CID 156591366

IUPAC3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCC1CCC2NC(=O)C(C(=O)/C=C/c3ccccc3F)C(c3ccccc3)C2C1
InChIInChI=1S/C25H26FNO2/c1-16-11-13-21-19(15-16)23(18-8-3-2-4-9-18)24(25(29)27-21)22(28)14-12-17-7-5-6-10-20(17)26/h2-10,12,14,16,19,21,23-24H,11,13,15H2,1H3,(H,27,29)/b14-12+
InChIKeyRCISSAOVJHLKGW-WYMLVPIESA-N
MW391.49 g/mol
LogP4.74
Rot. Bonds4

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

3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 156591366) has the molecular formula C25H26FNO2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID156591366
Molecular FormulaC25H26FNO2
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Name3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCC1CCC2NC(=O)C(C(=O)/C=C/c3ccccc3F)C(c3ccccc3)C2C1
InChIInChI=1S/C25H26FNO2/c1-16-11-13-21-19(15-16)23(18-8-3-2-4-9-18)24(25(29)27-21)22(28)14-12-17-7-5-6-10-20(17)26/h2-10,12,14,16,19,21,23-24H,11,13,15H2,1H3,(H,27,29)/b14-12+
InChIKeyRCISSAOVJHLKGW-WYMLVPIESA-N
XLogP4.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 156591366) is 3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is CC1CCC2NC(=O)C(C(=O)/C=C/c3ccccc3F)C(c3ccccc3)C2C1.
What is the InChIKey of 3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is RCISSAOVJHLKGW-WYMLVPIESA-N. The full InChI is InChI=1S/C25H26FNO2/c1-16-11-13-21-19(15-16)23(18-8-3-2-4-9-18)24(25(29)27-21)22(28)14-12-17-7-5-6-10-20(17)26/h2-10,12,14,16,19,21,23-24H,11,13,15H2,1H3,(H,27,29)/b14-12+.
What are the key properties of 3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 391.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 156591366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).