N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide

C16H13F2NO3 — CID 30501354

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1cc(F)ccc1F
InChIInChI=1S/C16H13F2NO3/c17-10-2-4-13(18)12(8-10)16(20)19-11-3-5-14-15(9-11)22-7-1-6-21-14/h2-5,8-9H,1,6-7H2,(H,19,20)
InChIKeyGGWHVSBQQDTEKT-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.38
Rot. Bonds2

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide (PubChem CID 30501354) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide
PubChem CID30501354
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1cc(F)ccc1F
InChIInChI=1S/C16H13F2NO3/c17-10-2-4-13(18)12(8-10)16(20)19-11-3-5-14-15(9-11)22-7-1-6-21-14/h2-5,8-9H,1,6-7H2,(H,19,20)
InChIKeyGGWHVSBQQDTEKT-UHFFFAOYSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylsulfanylbenzamide
CID 42125647
N-(3-bromo-4-fluorophenyl)-2,5-difluorobenzamide
CID 115661483
N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
CID 9191596
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorobenzoyl)benzamide
CID 36653806
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 60567375
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-difluorobenzamide
CID 2810385
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide
CID 63972545
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide (CID 30501354) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide is O=C(Nc1ccc2c(c1)OCCCO2)c1cc(F)ccc1F.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide?
The InChIKey is GGWHVSBQQDTEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-10-2-4-13(18)12(8-10)16(20)19-11-3-5-14-15(9-11)22-7-1-6-21-14/h2-5,8-9H,1,6-7H2,(H,19,20).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide has a molecular weight of 305.28 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide is sourced from PubChem (CID 30501354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).