1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one

C14H14N2O2 — CID 155645985

IUPAC1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
SMILESO=C1C=CCCCN1C(=O)C=Cc1ccncc1
InChIInChI=1S/C14H14N2O2/c17-13-4-2-1-3-11-16(13)14(18)6-5-12-7-9-15-10-8-12/h2,4-10H,1,3,11H2
InChIKeyMJJQAWZVJFDDSP-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.80
Rot. Bonds2

About 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one

1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one (PubChem CID 155645985) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
PubChem CID155645985
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
SMILESO=C1C=CCCCN1C(=O)C=Cc1ccncc1
InChIInChI=1S/C14H14N2O2/c17-13-4-2-1-3-11-16(13)14(18)6-5-12-7-9-15-10-8-12/h2,4-10H,1,3,11H2
InChIKeyMJJQAWZVJFDDSP-UHFFFAOYSA-N
XLogP1.80
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-pyridin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
CID 155645991
1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
CID 155645995
1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118679072
1-[(E)-3-isoquinolin-4-ylprop-2-enoyl]-3,4-dihydro-2H-azepin-7-one
CID 138668904
1-(3-pyridazin-3-ylprop-2-enoyl)-2,3-dihydropyridin-6-one
CID 155338510
1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 130376318
2-oxo-N-propan-2-yl-2-[4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-1-yl]acetamide
CID 60541252
1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118679067
N-hydroxy-3-pyridin-4-ylprop-2-enamide
CID 3623362
zinc bis((E)-3-pyridin-4-ylprop-2-enoate)
CID 101142220
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one
CID 164808134

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one (CID 155645985) is 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one is O=C1C=CCCCN1C(=O)C=Cc1ccncc1.
What is the InChIKey of 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one?
The InChIKey is MJJQAWZVJFDDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-13-4-2-1-3-11-16(13)14(18)6-5-12-7-9-15-10-8-12/h2,4-10H,1,3,11H2.
What are the key properties of 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one?
1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one has a molecular weight of 242.28 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 155645985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).