1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one

C17H15FO2 — CID 171048804

IUPAC1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)CCOc1cc(F)ccc1-2
InChIInChI=1S/C17H15FO2/c1-2-16(19)12-3-5-14-11(9-12)7-8-20-17-10-13(18)4-6-15(14)17/h3-6,9-10H,2,7-8H2,1H3
InChIKeyFPSQZFPZJNOTMZ-UHFFFAOYSA-N
MW270.30 g/mol
LogP4.02
Rot. Bonds2

About 1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one

1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one (PubChem CID 171048804) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one
PubChem CID171048804
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)CCOc1cc(F)ccc1-2
InChIInChI=1S/C17H15FO2/c1-2-16(19)12-3-5-14-11(9-12)7-8-20-17-10-13(18)4-6-15(14)17/h3-6,9-10H,2,7-8H2,1H3
InChIKeyFPSQZFPZJNOTMZ-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)methanol
CID 167103391
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 115812718
2-(2-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 114968030
2-(2-bromo-5-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 114968207
N-[(7-fluoro-2,3-dihydrochromen-4-ylidene)amino]propanamide
CID 134557137
1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(propylamino)ethanone
CID 116562848
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46583863
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanal
CID 116821577
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79188551
(2-chloro-4-fluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160534

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one?
The IUPAC name of 1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one (CID 171048804) is 1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one.
What is the SMILES notation for 1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one?
The canonical SMILES for 1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one is CCC(=O)c1ccc2c(c1)CCOc1cc(F)ccc1-2.
What is the InChIKey of 1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one?
The InChIKey is FPSQZFPZJNOTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2/c1-2-16(19)12-3-5-14-11(9-12)7-8-20-17-10-13(18)4-6-15(14)17/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one?
1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one has a molecular weight of 270.30 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one is sourced from PubChem (CID 171048804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).