7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one

C10H9FO2 — CID 115015562

IUPAC7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one
SMILESO=C1CCCc2cc(F)ccc2O1
InChIInChI=1S/C10H9FO2/c11-8-4-5-9-7(6-8)2-1-3-10(12)13-9/h4-6H,1-3H2
InChIKeyTWFUBAGAHWJWNZ-UHFFFAOYSA-N
MW180.18 g/mol
LogP2.07
Rot. Bonds

About 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one

7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one (PubChem CID 115015562) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one.

Molecular Properties

Compound Name7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one
PubChem CID115015562
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one
SMILESO=C1CCCc2cc(F)ccc2O1
InChIInChI=1S/C10H9FO2/c11-8-4-5-9-7(6-8)2-1-3-10(12)13-9/h4-6H,1-3H2
InChIKeyTWFUBAGAHWJWNZ-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one
CID 53405064
8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine
CID 70799701
3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one
CID 609166
8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one
CID 145166228
(5Z)-2-fluoro-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 11424054
3,4,6,7-tetrahydropyrano[3,2-g]chromene-2,8-dione
CID 612770
(2,6-13C2)oxane-2,6-dione
CID 45039353
13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one
CID 71728851
ethane;6-propan-2-yl-3,4-dihydrochromen-2-one
CID 154661810
6,8-difluoro-3,4-dihydrochromen-2-one
CID 83397289
ethane;6-fluoro-2,2-dimethyl-3,4-dihydrochromene
CID 143131950
oxane-2,6-dione;hydrofluoride
CID 158320792

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one?
The IUPAC name of 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one (CID 115015562) is 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one.
What is the SMILES notation for 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one?
The canonical SMILES for 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one is O=C1CCCc2cc(F)ccc2O1.
What is the InChIKey of 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one?
The InChIKey is TWFUBAGAHWJWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c11-8-4-5-9-7(6-8)2-1-3-10(12)13-9/h4-6H,1-3H2.
What are the key properties of 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one?
7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one has a molecular weight of 180.18 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one is sourced from PubChem (CID 115015562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).