6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one

C27H19N3O2 — CID 47087850

IUPAC6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(=O)/C=C/c3ccc4nccnc4c3)c(-c3ccccc3)c2c1
InChIInChI=1S/C27H19N3O2/c1-17-7-10-21-20(15-17)25(19-5-3-2-4-6-19)26(27(32)30-21)24(31)12-9-18-8-11-22-23(16-18)29-14-13-28-22/h2-16H,1H3,(H,30,32)/b12-9+
InChIKeyGMFFRJVFKXVAEF-FMIVXFBMSA-N
MW417.47 g/mol
LogP5.34
Rot. Bonds4

About 6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one

6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one (PubChem CID 47087850) has the molecular formula C27H19N3O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one
PubChem CID47087850
Molecular FormulaC27H19N3O2
Molecular Weight417.47 g/mol
Exact Mass417.15
IUPAC Name6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(=O)/C=C/c3ccc4nccnc4c3)c(-c3ccccc3)c2c1
InChIInChI=1S/C27H19N3O2/c1-17-7-10-21-20(15-17)25(19-5-3-2-4-6-19)26(27(32)30-21)24(31)12-9-18-8-11-22-23(16-18)29-14-13-28-22/h2-16H,1H3,(H,30,32)/b12-9+
InChIKeyGMFFRJVFKXVAEF-FMIVXFBMSA-N
XLogP5.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one?
The IUPAC name of 6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one (CID 47087850) is 6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one?
The canonical SMILES for 6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(=O)/C=C/c3ccc4nccnc4c3)c(-c3ccccc3)c2c1.
What is the InChIKey of 6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one?
The InChIKey is GMFFRJVFKXVAEF-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H19N3O2/c1-17-7-10-21-20(15-17)25(19-5-3-2-4-6-19)26(27(32)30-21)24(31)12-9-18-8-11-22-23(16-18)29-14-13-28-22/h2-16H,1H3,(H,30,32)/b12-9+.
What are the key properties of 6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one?
6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one has a molecular weight of 417.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one is sourced from PubChem (CID 47087850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).