3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone

C15H12FNO3 — CID 79722939

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1ccc(F)cn1
InChIInChI=1S/C15H12FNO3/c16-11-3-4-12(17-9-11)15(18)10-2-5-13-14(8-10)20-7-1-6-19-13/h2-5,8-9H,1,6-7H2
InChIKeyBDHPRKUVZPVNCR-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.61
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone (PubChem CID 79722939) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone
PubChem CID79722939
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1ccc(F)cn1
InChIInChI=1S/C15H12FNO3/c16-11-3-4-12(17-9-11)15(18)10-2-5-13-14(8-10)20-7-1-6-19-13/h2-5,8-9H,1,6-7H2
InChIKeyBDHPRKUVZPVNCR-UHFFFAOYSA-N
XLogP2.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-difluorophenyl)-(5-fluoro-2-pyridinyl)methanone
CID 79723476
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63093813
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone
CID 102950039
2,3-dihydro-1,4-benzodioxin-6-yl(1,2,5-thiadiazol-3-yl)methanone
CID 105094160
[2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 116601856
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methyl-2-pyridinyl)methanone
CID 63840653
(5-bromo-2-pyridinyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 115606037
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107949641
(5-fluoro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methanone
CID 59627441

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone (CID 79722939) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone is O=C(c1ccc2c(c1)OCCCO2)c1ccc(F)cn1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is BDHPRKUVZPVNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3/c16-11-3-4-12(17-9-11)15(18)10-2-5-13-14(8-10)20-7-1-6-19-13/h2-5,8-9H,1,6-7H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 273.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 79722939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).