6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C16H12ClF2NO3 — CID 78811827

IUPAC6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H12ClF2NO3/c17-10-7-9(8-13-15(10)23-6-2-5-22-13)16(21)20-14-11(18)3-1-4-12(14)19/h1,3-4,7-8H,2,5-6H2,(H,20,21)
InChIKeyMHKWKBZSISYDBY-UHFFFAOYSA-N
MW339.73 g/mol
LogP4.03
Rot. Bonds2

About 6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 78811827) has the molecular formula C16H12ClF2NO3 and a molecular weight of 339.73 g/mol. Its IUPAC name is 6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID78811827
Molecular FormulaC16H12ClF2NO3
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Name6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H12ClF2NO3/c17-10-7-9(8-13-15(10)23-6-2-5-22-13)16(21)20-14-11(18)3-1-4-12(14)19/h1,3-4,7-8H,2,5-6H2,(H,20,21)
InChIKeyMHKWKBZSISYDBY-UHFFFAOYSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 31738386
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668576
6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27665951
6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55387685
N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192448
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46522593

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 78811827) is 6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(Nc1c(F)cccc1F)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is MHKWKBZSISYDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO3/c17-10-7-9(8-13-15(10)23-6-2-5-22-13)16(21)20-14-11(18)3-1-4-12(14)19/h1,3-4,7-8H,2,5-6H2,(H,20,21).
What are the key properties of 6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 339.73 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 78811827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).