3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C13H12FNO2 — CID 172562225

IUPAC3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESC=C/C=C/C1COc2ccc(F)cc2C(=O)N1
InChIInChI=1S/C13H12FNO2/c1-2-3-4-10-8-17-12-6-5-9(14)7-11(12)13(16)15-10/h2-7,10H,1,8H2,(H,15,16)/b4-3+
InChIKeyGPKJZVOEUQCCIA-ONEGZZNKSA-N
MW233.24 g/mol
LogP2.06
Rot. Bonds2

About 3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one

3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 172562225) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is 3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID172562225
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESC=C/C=C/C1COc2ccc(F)cc2C(=O)N1
InChIInChI=1S/C13H12FNO2/c1-2-3-4-10-8-17-12-6-5-9(14)7-11(12)13(16)15-10/h2-7,10H,1,8H2,(H,15,16)/b4-3+
InChIKeyGPKJZVOEUQCCIA-ONEGZZNKSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2,3-dihydro-1,3-benzoxazin-4-one
CID 172601912
1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione
CID 58859533
(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 71183243
(3R)-7-fluoro-3-methyl-2,3-dihydrochromen-4-one
CID 97050179
6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one
CID 175050793
6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene
CID 89193832
6-fluorospiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 82277921
N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide
CID 110478649
(1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
CID 165427380
6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone
CID 102408059
(3R,12R)-6-fluoro-3,12-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 136953043
4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide
CID 110479945

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 172562225) is 3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one is C=C/C=C/C1COc2ccc(F)cc2C(=O)N1.
What is the InChIKey of 3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is GPKJZVOEUQCCIA-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-2-3-4-10-8-17-12-6-5-9(14)7-11(12)13(16)15-10/h2-7,10H,1,8H2,(H,15,16)/b4-3+.
What are the key properties of 3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 233.24 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-buta-1,3-dienyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 172562225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).