1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one

C20H21FN2O2 — CID 6369812

IUPAC1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
SMILESO=C(/C(=C\c1ccc(F)cc1)n1ccccc1=O)N1CCCCCC1
InChIInChI=1S/C20H21FN2O2/c21-17-10-8-16(9-11-17)15-18(23-14-6-3-7-19(23)24)20(25)22-12-4-1-2-5-13-22/h3,6-11,14-15H,1-2,4-5,12-13H2/b18-15+
InChIKeyRTFAYIFSCQJFGG-OBGWFSINSA-N
MW340.40 g/mol
LogP3.39
Rot. Bonds3

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

1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one (PubChem CID 6369812) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
PubChem CID6369812
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
SMILESO=C(/C(=C\c1ccc(F)cc1)n1ccccc1=O)N1CCCCCC1
InChIInChI=1S/C20H21FN2O2/c21-17-10-8-16(9-11-17)15-18(23-14-6-3-7-19(23)24)20(25)22-12-4-1-2-5-13-22/h3,6-11,14-15H,1-2,4-5,12-13H2/b18-15+
InChIKeyRTFAYIFSCQJFGG-OBGWFSINSA-N
XLogP3.39
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
The IUPAC name of 1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one (CID 6369812) is 1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one.
What is the SMILES notation for 1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
The canonical SMILES for 1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one is O=C(/C(=C\c1ccc(F)cc1)n1ccccc1=O)N1CCCCCC1.
What is the InChIKey of 1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
The InChIKey is RTFAYIFSCQJFGG-OBGWFSINSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-17-10-8-16(9-11-17)15-18(23-14-6-3-7-19(23)24)20(25)22-12-4-1-2-5-13-22/h3,6-11,14-15H,1-2,4-5,12-13H2/b18-15+.
What are the key properties of 1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one has a molecular weight of 340.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(azepan-1-yl)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one is sourced from PubChem (CID 6369812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).