1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one

C15H23FN2O — CID 142246776

IUPAC1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one
SMILESCN/C(C)=C/C=C(\C=C(/C)F)N1CCCCCC1=O
InChIInChI=1S/C15H23FN2O/c1-12(16)11-14(9-8-13(2)17-3)18-10-6-4-5-7-15(18)19/h8-9,11,17H,4-7,10H2,1-3H3/b12-11+,13-8+,14-9+
InChIKeyBIPZBRNBBRMXKM-MJPPZECFSA-N
MW266.36 g/mol
LogP3.27
Rot. Bonds4

About 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one

1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one (PubChem CID 142246776) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one.

Molecular Properties

Compound Name1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one
PubChem CID142246776
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one
SMILESCN/C(C)=C/C=C(\C=C(/C)F)N1CCCCCC1=O
InChIInChI=1S/C15H23FN2O/c1-12(16)11-14(9-8-13(2)17-3)18-10-6-4-5-7-15(18)19/h8-9,11,17H,4-7,10H2,1-3H3/b12-11+,13-8+,14-9+
InChIKeyBIPZBRNBBRMXKM-MJPPZECFSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-acetylazonan-2-one
CID 19035113
1-acetylazepan-2-one;methane
CID 158348937
N-methyl-2-oxopyrrolidine-1-carboxamide
CID 18176273
1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate
CID 76549337
1-(2-oxopiperidine-1-carbonyl)piperidin-2-one
CID 18425054
1-(2-methylpropanoyl)azepan-2-one
CID 86179400
1-[(E)-but-2-enoyl]piperidin-2-one
CID 101396423
2-oxo-N-propan-2-ylpiperidine-1-carboxamide
CID 173438091
1,8-bis(2-oxoazepan-1-yl)octane-1,8-dione
CID 19994069
N-(4-anilino-4-oxobutyl)-2-oxoazepane-1-carboxamide
CID 134938916
N-methyl-6-oxo-7-(2-oxopiperidin-1-yl)heptanamide
CID 167682160
1-(1-oxodeca-1,3-dien-4-yl)azepan-2-one
CID 57200818

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one?
The IUPAC name of 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one (CID 142246776) is 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one.
What is the SMILES notation for 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one?
The canonical SMILES for 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one is CN/C(C)=C/C=C(\C=C(/C)F)N1CCCCCC1=O.
What is the InChIKey of 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one?
The InChIKey is BIPZBRNBBRMXKM-MJPPZECFSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-12(16)11-14(9-8-13(2)17-3)18-10-6-4-5-7-15(18)19/h8-9,11,17H,4-7,10H2,1-3H3/b12-11+,13-8+,14-9+.
What are the key properties of 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one?
1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one has a molecular weight of 266.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E,6E)-2-fluoro-7-(methylamino)octa-2,4,6-trien-4-yl]azepan-2-one is sourced from PubChem (CID 142246776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).