1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one

C22H26N2O4 — CID 4040076

IUPAC1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
SMILESCOc1ccc(C=C(C(=O)N2CCCCCC2)n2ccccc2=O)cc1OC
InChIInChI=1S/C22H26N2O4/c1-27-19-11-10-17(16-20(19)28-2)15-18(24-14-8-5-9-21(24)25)22(26)23-12-6-3-4-7-13-23/h5,8-11,14-16H,3-4,6-7,12-13H2,1-2H3
InChIKeyCEEORRWILQXGOE-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.27
Rot. Bonds5

About 1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one

1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one (PubChem CID 4040076) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
PubChem CID4040076
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
SMILESCOc1ccc(C=C(C(=O)N2CCCCCC2)n2ccccc2=O)cc1OC
InChIInChI=1S/C22H26N2O4/c1-27-19-11-10-17(16-20(19)28-2)15-18(24-14-8-5-9-21(24)25)22(26)23-12-6-3-4-7-13-23/h5,8-11,14-16H,3-4,6-7,12-13H2,1-2H3
InChIKeyCEEORRWILQXGOE-UHFFFAOYSA-N
XLogP3.27
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
CID 6369812
1-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]pyridin-2-one
CID 51361867
1-[1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]pyridin-2-one
CID 1096681
(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 84579001
3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one
CID 56964080
1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one
CID 7278093
N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1096231
1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
CID 25246820
(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
CID 11956976
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile
CID 98548920
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
The IUPAC name of 1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one (CID 4040076) is 1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one.
What is the SMILES notation for 1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
The canonical SMILES for 1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one is COc1ccc(C=C(C(=O)N2CCCCCC2)n2ccccc2=O)cc1OC.
What is the InChIKey of 1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
The InChIKey is CEEORRWILQXGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-19-11-10-17(16-20(19)28-2)15-18(24-14-8-5-9-21(24)25)22(26)23-12-6-3-4-7-13-23/h5,8-11,14-16H,3-4,6-7,12-13H2,1-2H3.
What are the key properties of 1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one has a molecular weight of 382.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one is sourced from PubChem (CID 4040076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).