(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide

C14H16FNO2 — CID 110477991

IUPAC(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
SMILESC/C=C/C(=O)NC1CCCOc2ccc(F)cc21
InChIInChI=1S/C14H16FNO2/c1-2-4-14(17)16-12-5-3-8-18-13-7-6-10(15)9-11(12)13/h2,4,6-7,9,12H,3,5,8H2,1H3,(H,16,17)/b4-2+
InChIKeyUXZXGFHGRUJKEK-DUXPYHPUSA-N
MW249.28 g/mol
LogP2.73
Rot. Bonds2

About (E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide

(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide (PubChem CID 110477991) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is (E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
PubChem CID110477991
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
SMILESC/C=C/C(=O)NC1CCCOc2ccc(F)cc21
InChIInChI=1S/C14H16FNO2/c1-2-4-14(17)16-12-5-3-8-18-13-7-6-10(15)9-11(12)13/h2,4,6-7,9,12H,3,5,8H2,1H3,(H,16,17)/b4-2+
InChIKeyUXZXGFHGRUJKEK-DUXPYHPUSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
2-amino-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480639
1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
CID 71887422
(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 94486404
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976843
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropanamide
CID 110751259
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 155945827
4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide
CID 94578869
1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 94486410
1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea
CID 71937887

Frequently Asked Questions

What is the IUPAC name of (E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide?
The IUPAC name of (E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide (CID 110477991) is (E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide?
The canonical SMILES for (E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide is C/C=C/C(=O)NC1CCCOc2ccc(F)cc21.
What is the InChIKey of (E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide?
The InChIKey is UXZXGFHGRUJKEK-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-2-4-14(17)16-12-5-3-8-18-13-7-6-10(15)9-11(12)13/h2,4,6-7,9,12H,3,5,8H2,1H3,(H,16,17)/b4-2+.
What are the key properties of (E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide?
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide has a molecular weight of 249.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide is sourced from PubChem (CID 110477991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).