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

C10H9FO2 — CID 62730607

IUPAC7-fluoro-1,2-dihydro-3-benzoxepin-5-one
SMILESO=C1COCCc2ccc(F)cc21
InChIInChI=1S/C10H9FO2/c11-8-2-1-7-3-4-13-6-10(12)9(7)5-8/h1-2,5H,3-4,6H2
InChIKeyBSGGITMFPDWIJO-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.58
Rot. Bonds

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

7-fluoro-1,2-dihydro-3-benzoxepin-5-one (PubChem CID 62730607) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 7-fluoro-1,2-dihydro-3-benzoxepin-5-one.

Molecular Properties

Compound Name7-fluoro-1,2-dihydro-3-benzoxepin-5-one
PubChem CID62730607
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name7-fluoro-1,2-dihydro-3-benzoxepin-5-one
SMILESO=C1COCCc2ccc(F)cc21
InChIInChI=1S/C10H9FO2/c11-8-2-1-7-3-4-13-6-10(12)9(7)5-8/h1-2,5H,3-4,6H2
InChIKeyBSGGITMFPDWIJO-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-propyl-1,2-dihydro-3-benzoxepin-5-one
CID 62731889
7-fluoro-1H-isochromen-4-one
CID 71433199
4-fluorobicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 10975535
14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide
CID 176885640
8-(4-fluorophenyl)-3,4-dihydro-1H-isochromene
CID 171496490
7-fluoro-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
CID 62737680
6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 22000390
5-fluoro-3-propan-2-ylidene-1H-inden-2-one
CID 11412841
6,8-difluoro-3,4-dihydro-1H-isochromene
CID 67072865
7-fluorospiro[3,4-dihydronaphthalene-1,4'-oxane]-2-one
CID 115010930
6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one
CID 53405064
6-nitro-1H-isochromen-4-one
CID 53407032

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,2-dihydro-3-benzoxepin-5-one?
The IUPAC name of 7-fluoro-1,2-dihydro-3-benzoxepin-5-one (CID 62730607) is 7-fluoro-1,2-dihydro-3-benzoxepin-5-one.
What is the SMILES notation for 7-fluoro-1,2-dihydro-3-benzoxepin-5-one?
The canonical SMILES for 7-fluoro-1,2-dihydro-3-benzoxepin-5-one is O=C1COCCc2ccc(F)cc21.
What is the InChIKey of 7-fluoro-1,2-dihydro-3-benzoxepin-5-one?
The InChIKey is BSGGITMFPDWIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c11-8-2-1-7-3-4-13-6-10(12)9(7)5-8/h1-2,5H,3-4,6H2.
What are the key properties of 7-fluoro-1,2-dihydro-3-benzoxepin-5-one?
7-fluoro-1,2-dihydro-3-benzoxepin-5-one has a molecular weight of 180.18 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,2-dihydro-3-benzoxepin-5-one is sourced from PubChem (CID 62730607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).