(3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one

C25H26N2O2 — CID 24900048

IUPAC(3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one
SMILESO=C1Nc2ccccc2C/C1=C\c1ccc(/C=C/C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H26N2O2/c28-24(27-15-5-1-2-6-16-27)14-13-19-9-11-20(12-10-19)17-22-18-21-7-3-4-8-23(21)26-25(22)29/h3-4,7-14,17H,1-2,5-6,15-16,18H2,(H,26,29)/b14-13+,22-17+
InChIKeyYPFDVBBIUOYRAV-LWEGYUNWSA-N
MW386.50 g/mol
LogP4.68
Rot. Bonds3

About (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one

(3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one (PubChem CID 24900048) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one
PubChem CID24900048
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one
SMILESO=C1Nc2ccccc2C/C1=C\c1ccc(/C=C/C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H26N2O2/c28-24(27-15-5-1-2-6-16-27)14-13-19-9-11-20(12-10-19)17-22-18-21-7-3-4-8-23(21)26-25(22)29/h3-4,7-14,17H,1-2,5-6,15-16,18H2,(H,26,29)/b14-13+,22-17+
InChIKeyYPFDVBBIUOYRAV-LWEGYUNWSA-N
XLogP4.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one with MolForge

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Related Compounds

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5-phenyl-1-piperidin-1-ylpenta-2,4-dien-1-one
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(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
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CID 773630
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one?
The IUPAC name of (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one (CID 24900048) is (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one.
What is the SMILES notation for (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one?
The canonical SMILES for (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one is O=C1Nc2ccccc2C/C1=C\c1ccc(/C=C/C(=O)N2CCCCCC2)cc1.
What is the InChIKey of (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one?
The InChIKey is YPFDVBBIUOYRAV-LWEGYUNWSA-N. The full InChI is InChI=1S/C25H26N2O2/c28-24(27-15-5-1-2-6-16-27)14-13-19-9-11-20(12-10-19)17-22-18-21-7-3-4-8-23(21)26-25(22)29/h3-4,7-14,17H,1-2,5-6,15-16,18H2,(H,26,29)/b14-13+,22-17+.
What are the key properties of (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one?
(3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one has a molecular weight of 386.50 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one is sourced from PubChem (CID 24900048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).